Atlas of Eh-pH diagrams
Intercomparison of thermodynamic databases
Geological Survey of Japan Open File Report No.419
National Institute of Advanced Industrial Science and Technology
Research Center for Deep Geological Environments
Naoto TAKENO
May 2005
Contents
1 Introduction
7
2 Databases
7
3 Method for constructing Eh-pH diagrams
3.1 FACT/FACTSAGE . . . . . . . . . . . .
3.2 SUPCRT/FLASK-AQ . . . . . . . . . . .
3.3 LLNL/GWB . . . . . . . . . . . . . . . .
3.4 JNC-TDB/GWB . . . . . . . . . . . . . .
3.5 HATCHES/FLASK-AQ . . . . . . . . . .
3.6 OECD/NEA . . . . . . . . . . . . . . . .
3.7 OECD-NEA update . . . . . . . . . . . .
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4 Explanation of the diagrams and tables
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5 Reliability and uncertainty
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6 Description of the softwares and their execution environments
11
1
List of Tables
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softwares used
Ac species . . .
Ag species . . .
Al species . . .
Am species . .
As species . . .
Au species . . .
B species . . .
Ba species . . .
Be species . . .
Bi species . . .
Br species . . .
C species (1) .
C species (2) .
Ca species . . .
Cd species . . .
Ce species . . .
Cl species . . .
Cm species . .
Co species . . .
Cr species . . .
Cs species . . .
Cu species . . .
Dy species . . .
Er species . . .
Eu species . . .
F species . . .
Fe species . . .
Fr species . . .
Ga species . . .
Gd species . . .
Ge species . . .
Hf species . . .
Hg species . . .
Ho species . . .
I species . . . .
In species . . .
K species . . .
La species . . .
Li species . . .
Lu species . . .
Mg species . .
Mn species . .
Mo species . .
N species . . .
Na species . . .
Nb species . . .
Nd species . . .
Ni species . . .
Np species . . .
Os species . . .
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11
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of
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of
of
of
P species .
Pa species .
Pb species .
Pd species .
Pm species
Po species .
Pr species .
Pt species .
Pu species .
Ra species .
Rb species .
Re species .
Rh species .
Ru species .
S species . .
Sb species .
Sc species .
Se species .
Si species .
Sm species .
Sn species .
Sr species .
Tb species .
Tc species .
Te species .
Th species .
Tl species .
Tm species
U species .
V species .
W species .
Y species .
Yb species .
Zn species .
Zr species .
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179
183
187
190
192
194
196
198
201
205
208
210
212
215
219
223
226
229
233
237
241
245
248
251
254
257
260
262
265
269
272
274
276
279
283
List of Figures
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
Flow chart of creating this report . . . . . .
Legend of Eh-pH diagram . . . . . . . . . .
Eh-pH diagrams of the system Ac-O-H (1) .
Eh-pH diagrams of the system Ac-O-H (2) .
Eh-pH diagrams of the system Ag-O-H (1) .
Eh-pH diagrams of the system Ag-O-H (2) .
Eh-pH diagrams of the system Al-O-H (1) .
Eh-pH diagrams of the system Al-O-H (2) .
Eh-pH diagrams of the system Am-O-H (1)
Eh-pH diagrams of the system Am-O-H (2)
Eh-pH diagrams of the system As-O-H (1) .
Eh-pH diagrams of the system As-O-H (2) .
Eh-pH diagrams of the system Au-O-H . . .
Eh-pH diagrams of the system B-O-H (1) .
Eh-pH diagrams of the system B-O-H (2) .
Eh-pH diagrams of the system Ba-O-H (1) .
Eh-pH diagrams of the system Ba-O-H (2) .
Eh-pH diagrams of the system Be-O-H (1) .
Eh-pH diagrams of the system Be-O-H (2) .
Eh-pH diagrams of the system Bi-O-H . . .
Eh-pH diagrams of the system Br-O-H . . .
Eh-pH diagrams of the system C-O-H (1) .
Eh-pH diagrams of the system C-O-H (2) .
Eh-pH diagrams of the system Ca-O-H (1) .
Eh-pH diagrams of the system Ca-O-H (2) .
Eh-pH diagrams of the system Cd-O-H (1)
Eh-pH diagrams of the system Cd-O-H (2)
Eh-pH diagrams of the system Ce-O-H (1) .
Eh-pH diagrams of the system Ce-O-H (2) .
Eh-pH diagrams of the system Cl-O-H . . .
Eh-pH diagrams of the system Cm-O-H (1)
Eh-pH diagrams of the system Cm-O-H (2)
Eh-pH diagrams of the system Co-O-H (1) .
Eh-pH diagrams of the system Co-O-H (2) .
Eh-pH diagrams of the system Cr-O-H (1) .
Eh-pH diagrams of the system Cr-O-H (2) .
Eh-pH diagrams of the system Cs-O-H (1) .
Eh-pH diagrams of the system Cs-O-H (2) .
Eh-pH diagrams of the system Cu-O-H (1)
Eh-pH diagrams of the system Cu-O-H (2)
Eh-pH diagrams of the system Dy-O-H . . .
Eh-pH diagrams of the system Er-O-H . . .
Eh-pH diagrams of the system Eu-O-H (1) .
Eh-pH diagrams of the system Eu-O-H (2) .
Eh-pH diagrams of the system F-O-H (1) .
Eh-pH diagrams of the system F-O-H (2) .
Eh-pH diagrams of the system Fe-O-H (1) .
Eh-pH diagrams of the system Fe-O-H (2) .
Eh-pH diagrams of the system Fr-O-H . . .
Eh-pH diagrams of the system Ga-O-H . . .
Eh-pH diagrams of the system Gd-O-H . .
4
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8
10
14
15
18
19
22
23
26
27
30
31
33
36
37
40
41
44
45
47
49
52
53
56
57
60
61
64
65
67
70
71
74
75
78
79
82
83
86
87
89
91
94
95
98
99
102
103
105
107
109
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
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of
of
of
of
of
of
of
of
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
Ge-O-H . . .
Hf-O-H . . .
Hg-O-H (1) .
Hg-O-H (2) .
Ho-O-H . . .
I-O-H (1) . .
I-O-H (2) . .
In-O-H . . .
K-O-H (1) .
K-O-H (2) .
La-O-H (1) .
La-O-H (2) .
Li-O-H (1) .
Li-O-H (2) .
Lu-O-H . . .
Mg-O-H (1)
Mg-O-H (2)
Mn-O-H (1)
Mn-O-H (2)
Mo-O-H (1)
Mo-O-H (2)
N-O-H (1) .
N-O-H (2) .
Na-O-H (1) .
Na-O-H (2) .
Nb-O-H (1)
Nb-O-H (2)
Nd-O-H (1)
Nd-O-H (2)
Ni-O-H (1) .
Ni-O-H (2) .
Np-O-H (1)
Np-O-H (2)
Os-O-H . . .
P-O-H (1) .
P-O-H (2) .
Pa-O-H (1) .
Pa-O-H (2) .
Pb-O-H (1) .
Pb-O-H (2) .
Pd-O-H . . .
Pm-O-H . .
Po-O-H . . .
Pr-O-H . . .
Pt-O-H . . .
Pu-O-H (1) .
Pu-O-H (2) .
Ra-O-H (1) .
Ra-O-H (2) .
Rb-O-H . . .
Re-O-H . . .
Rh-O-H . . .
5
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111
113
116
117
119
122
123
125
128
129
132
133
136
137
139
142
143
146
147
150
151
154
155
158
159
162
163
166
167
170
171
174
175
177
180
181
184
185
188
189
191
193
195
197
199
202
203
206
207
209
211
213
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
Ru-O-H (1)
Ru-O-H (2)
S-O-H (1) .
S-O-H (2) .
Sb-O-H (1) .
Sb-O-H (2) .
Sc-O-H . . .
Se-O-H (1) .
Se-O-H (2) .
Si-O-H (1) .
Si-O-H (2) .
Sm-O-H (1)
Sm-O-H (2)
Sn-O-H (1) .
Sn-O-H (2) .
Sr-O-H (1) .
Sr-O-H (2) .
Tb-O-H . . .
Tc-O-H (1) .
Tc-O-H (2) .
Te-O-H . . .
Th-O-H (1)
Th-O-H (2)
Tl-O-H . . .
Tm-O-H . .
U-O-H (1) .
U-O-H (2) .
V-O-H (1) .
V-O-H (2) .
W-O-H . . .
Y-O-H . . .
Yb-O-H . . .
Zn-O-H (1) .
Zn-O-H (2) .
Zr-O-H (1) .
Zr-O-H (2) .
6
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285
1
Introduction
This open file report aims to present an intercomparison of thermodynamic databases by means of EhpH diagrams, which are practical and useful for understanding geochemical behavior of elements. An
Eh-pH diagram depicts the dominant aqueous species and stable solid phases on a plane defined by the
Eh and pH axes. In an Eh-pH diagram, the solid stability area is related to the saturation condition,
and dominant aqueous species give us fundamental information on sorption and colloid phenomena as
well as surface characteristics of materials. Eh-pH diagrams are thus essential to understanding solute
and radionuclide transport in groundwater.
The most well-known studies on comprehensive Eh-pH diagrams are those of Pourbaix (1966) and
Brookins (1988). The former discussed corrosion, passivation and immunity of materials, while the
latter reported geochemical aspects of the geological disposal of radioactive wastes. These studies
have been followed by many thermodynamic databases.
With the ever increasing CPU power of computers, we have started utilizing geochemical codes for
calculation of complex chemical reactions. Thus, thermodynamic databases have gained importance
from a practical perspective.
Certain geochemical codes enable us to obtain Eh-pH diagrams easily and quickly. With the aid of
software, Eh-pH diagrams can provide us with good insight into the state of the art in thermodynamic
databases and the differences between them.
It should be noted that this open file report presents the Eh-pH diagrams calculated from databases
”as is”, without any critical comments. It should also be noted that Eh-pH diagrams represent
one aspect of thermodynamic databases and databases are often updated, thus this report is only a
snapshot of the present. I would be very pleased if this open file report proves useful in helping the
readers use thermodynamic databases.
2
Databases
Let us compare the seven databases listed below. The first database is generic and popular in inorganic
chemical engineering. The second and third are generic and popular in geochemistry. The fourth and
fifth serve for safety assessment of geological disposal of radioactive wastes, but their coverage of
chemical species is sufficiently wide to be suitable for generic use. The sixth and seventh databases
mainly cover data on radioactive elements, with incomplete data on other elements. The current report
presents only Eh-pH diagrams of radioactive elements included in the sixth and seventh databases.
1. FACT (FACT database) bundled with commercially available software FACTSAGE (FactSage
5.2) (Bale et al., 2002) released by GTT-Technologies.
2. SUPCRT: SUPCRT92 (Johnson et al., 1992) applied with 98 update distributed by Everette
Shock from his website on the Internet.
3. Default database “thermo.dat” based on LLNL (Lawrence Livermore National Lab.) data
0.3245r46, bundled with commercially available software GWB (Geochemist’s Workbench) written by C. M. Bethke, Illinois University.
4. JNC-TDB (011213g0 and 011213g2) distributed by Japan Nuclear Cycle Organization from their
website (http://migrationdb.jnc.go.jp/).
5. HATCHES (ZZ-HATCHES-15) distributed by NEA (Nuclear Energy Agency) Computer Program Services.
6. Databases tabulated in OECD/NEA Chemical Thermodynamics series 1-4 (Grenthe et al., 1992;
Silva et al., 1995; Rard et al., 1999; Lemire et al., 2001).
7. Databases tabulated in OECD/NEA Chemical Thermodynamics series 5 (Guillaumont et al.,
2003) which is the updated version of the same series 1-4.
7
List
GWB(Act2)
LLNL
JNC-TDB
FACT
FactSage(EpH)
SUPCRT
HATCHES
OECD-NEA
OECD-NEAupdate
.bmp
FLASK-AQ
ps2epsi
.ps
Acrobat
Distiller
.ps
GWB(Act2)
StarSuite
.eps
.dvi
.ps
printout
template
template
intermediate
file
dvips
LaTeX
Illustrator
.pdf
EhpHdraw
X window
graphics
xwd
convert
.xwd
.bmp
Figure 1: Flow chart of creating this report
Software is in italics. Dot name represents a file with format indicated by extention.
3
Method for constructing Eh-pH diagrams
The present report includes Eh-pH diagrams for the X-H-O system, where X = the symbol of an
element like Na, K. This is the most important system for the chemical description of elements in
groundwater. To understand the geochemical system of the natural barrier, we took account of not
only radioactive elements, but also other elements included in the databases. However, OECD-NEA
databases were excluded due to their restricted coverage of the data on non-radioactive elements.
Total concentration of elements is 10−10 mole/kg for all diagrams. Such a low concentration enables
us to safely assume the activity coefficient to be unity and impedes precipitation of the solid phases
which hide the area of dominant aqueous species in the Eh-pH diagram.
To avoid unexpected errors during data conversion, databases bundled with commercially available
software and databases distributed in the specific format of the software are handled with appropriate
software to draw Eh-pH diagrams. Databases of the former type are FACT and LLNL, bundled
with FACTSAGE and GWB, respectively. The database of the latter type is JNC-TDB, which is
distributed in three formats: EQ3/6, PHREEQC, and GWB. In this report, a version in the GWB
format was used. For the other databases, namely SUPCRT, HATCHES, OECD-NEA, and OECDNEAupdate, the in-house software FLASK-AQ and its companion software EhpHdraw were used to
draw the Eh-pH diagrams.
The drawing method for Eh-pH diagrams is well explained in many textbooks of chemical thermodynamics (e.g. Garrels and Christ, 1965). The algorithm for drawing Eh-pH diagrams is not
documented in the commercially available software FACTSAGE and GWB.
FLASK-AQ calculates concentration of aqueous species in equilibrium and moles of stable solid (if
present) on grids into which Eh and pH are divided, the Eh in 0.005 V increments from -0.8 V to 1.2
V, the pH in increments of 0.04 from 0 to 14, and outputs the dominant species and the stable solid.
Companion program EhpHdraw draws Eh-pH diagrams using the output of FLASK-AQ. This method
resembles that reported by Anderko et al. (1997). Unfortunately, since Anderko et al. (1997) did
not describe their method in detail, I cannot compare the two methods. The accuracy of the present
method for drawing boundaries between dominant species or solids depends on the grid size, which
inevitably leads to errors as large as 0.0025 V and 0.02 units for Eh and pH, respectively. The following
subsections describe the method for drawing Eh-pH diagrams for each database. The database name
and software name (both in abbreviation) are concatenated by a slash (Figure 1).
8
3.1
FACT/FACTSAGE
Eh-pH diagrams are created with EpH of FACTSAGE and saved as a BMP file. This file is used as a
template for the line drawing software Illustrator (Adobe Illustrator) and resized to the common axial
length.
3.2
SUPCRT/FLASK-AQ
The FLASK-AQ input file was created from the output of SUPCRT92. FLASK-AQ creates an intermediate file from which EhpHdraw draws an Eh-pH diagram on the X window system. This Eh-pH
diagram is captured to an X window dump file using ”xwd”, and then converted to a BMP file with ImageMagic. This BMP file is used as a template for Illustrator and resized to the common axial length.
An enormous amount of organic species in this database are expressed stoichiometrically in terms of
C, H, and O as basis species. Calculations reveal that almost all organic species are decomposed under
the stability field of water under ambient conditions.
3.3
LLNL/GWB
The Eh-pH diagram is created with Act2 of GWB and is saved as a PostScript file. This file is converted
to a PDF (portable document file) file with Adobe Acrobat Distiller and opened with Illustrator and
resized to the common axial length.
3.4
JNC-TDB/GWB
The Eh-pH diagram is created with Act2 of GWB and saved as a PostScript file. This file is converted
to a PDF file with Adobe Acrobat Distiller and opened with Illustrator and resized to the common
axial length. All diagrams were first created using 011213g0, and S and U data were updated with
011213g2, fixing the erroneous S and U data in the previous version. Visual inspection confirms that
all diagrams other than those of S and U are identical between 011213g0 and 011213g2, i.e., that all
diagrams from 011213g0 remained unchanged except those of S and U.
3.5
HATCHES/FLASK-AQ
The files of EQ3/6 format data bundled with HATCHES are combined into a single file in which some
aux species with the improper keyword ”basis” were corrected. This file is converted to a FLASK-AQ
input file using the in-house software AIST TDBCONVERT. FLASK-AQ creates the intermediate file
from which EhpHdraw draws an Eh-pH diagram on the X window system. This diagram is captured
to an X window dump file using ”xwd”, and then converted to a BMP file with ImageMagic. This
BMP file is used as a template for Illustrator and resized to the common axial length.
Organic species are expressed stoichiometrically in terms of the ligand species. Note that this
method differs from the case of SUPCRT/FLASK-AQ. However, this difference does not affect the
Eh-pH diagrams because ligand species are not included in the X-H-O system.
3.6
OECD/NEA
The tables listing the Standard Gibbs Free Energy of formation for the elements in the OECD-NEA
Chemical Thermodynamics vol. 1-4 are entered into a spread sheet and saved as a text file and
converted into FLASK-AQ format using in-house software. FLASK-AQ creates the intermediate file
from which EhpHdraw draws the Eh-pH diagram in the X window system. This Eh-pH diagram is
captured to an X window dump file using ”xwd”, and then converted into a BMP file with ImageMagic.
This BMP file is used as a template for Illustrator and resized to the common axial length.
9
Symbol
Database
Ac (JNC-TDB/GWB)
Software
1.2
1.0
0.8
0.6
Stability field
of water
(298.15K, 105 Pa)
Eh(V)
0.4
AcOH[2+]
0.2
Ac[3+]
Ac(OH)2[+] Ac(OH)3(c)
0.0
Solid phase
in bold
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 2: Legend of Eh-pH diagram
3.7
OECD-NEA update
The source database of OECD-NEA Chemical Thermodynamics vol. 5 was processed in the same way
as OECD/NEA described above.
4
Explanation of the diagrams and tables
Tables and diagrams are presented in alphabetical order of the chemical symbol of the element. The
tables precede the diagrams for each element. The top row of the table contains the database name.
The database name and software name (both abbreviation) concatenated with a slash (”/”) are found
above the diagram next to the chemical symbol of the element (Figure 2). A blank column in the table
and NODATA in the diagram mean either ”no data for elements” or ”no data for aqueous species of
elements”. The expression of the chemical formula used in the table and diagram is the same as in the
source database, namely ”as is”. This was done to abide by the concept of the database compilers.
Consequently, it should be noted that the expression for hydration and the solid phase differs between
the databases. The expression for the charge has the same style throughout, while the expression for
the solid has many variants: ”am” denotes amorphous, ”c” or ”cr” denotes crystalline, ”s” or no index
indicates no discrimination for amorphous or crystalline. Some solid phases are labeled with mineral
names. FACT database uses ”s1”, ”s2”, ”s3” notation for polymorph phases, and the present report
uses the same notation for the diagram from FACT/FACTSAGE. The names of solid phases in the
table and diagram are typed in bold face. The area between the two diagonal lines from the upper left
to the lower right in the diagram indicates the stability field of water at 298.15 K and 105 Pa. The
tables list chemical species whose Eh-pH diagrams can be drawn individually for the database. Certain
chemical species do not appear in the diagram because they are unstable or no data is available on
them. Thus, it is important to consult the table carefully when using the diagrams.
10
Table 1: List of softwares used
Software
Acrobat Distiller
convert
EhpHdraw
FactSage
FLASK-AQ
GWB
Illustrator
Intel C++ compiler
pdvips
pLaTeX
ps2epsi
StarSuite
tdbconvert
xwd
5
Version
4.0
5.3.8
1.0
5.2
1.1
4.0
8.0
7.0
5.92b p1.6
tetex 2.0.2
5.2.1
6.0
1.0
X11R6.5
OS
Windows 2000 Professional
Linux (SuSE 7.3)
Linux (SuSE 7.3)
Windows 2000 Server
Linux (SuSE 7.3)
Windows 2000 Server
Windows 2000 Professional
Linux (SuSE 7.3)
Linux (Fedra CORE 2)
Linux (Fedra CORE 2)
Linux (Fedra CORE 2)
Linux (RedHat 9.0)
Linux (RedHat 9.0)
Linux (SuSE 7.3)
Description
conversion from PS to pdf
conversion from xwd to bmp
X window software for Eh-pH drawing
Eh-pH calculation and drawing
Eh-pH calculation
Eh-pH calculation and drawing
final drawing of Eh-pH diagrams
compiling FLASK-AQ and EhpHdraw
conversion from dvi to PS and printing
document processing of this report
conversion from PS to epsi
writing tables of species
database file convert
X window dump software
Reliability and uncertainty
The reliability and uncertainty of diagrams depend on the following three factors. 1) Reliability of
and error in the data in the databases, 2) Uncertainty of the software used for Eh-pH calculation, 3)
Fidelity of the drawing. The error is not mentioned in the databases except the OECD-NEA Chemical
Thermodynamics Series. The uncertainty in the commercial softwares for drawing Eh-pH diagrams
is not described. The uncertainty in FLASK-AQ depends on grid size, as already mentioned. The
fidelity of the drawing is confirmed within the grid size of FLASK-AQ by visual inspection. Thus,
the overall error excluding errors stemming from the databases and commercial softwares are within
±0.0025 V for Eh and ±0.02 units for pH.
6
Description of the softwares and their execution environments
The software used for Eh-pH calculation are GTT-Technologies FactSage 5.2 and Illinois University
Geochemist’s Workbench 4.0 and the in-house software AIST FLASK-AQ 1.1. FactSage 5.2 and Geochemist’s Workbench 4.0 are executed under a Microsoft Windows 2000 Server on a Dell PowerEdge
2600 (Xeon 2.4GHz x2 SMP with 4GB memory). FLASK-AQ 1.1 is executed under SuSE Linux 7.3
(kernel 2.4.20) on HIT PC (Pentium4 2.8 GHz with 1GB memory). FLASK-AQ 1.1 was compiled with
Intel C++ 7.0 compiler and executed with batch scheduling software LSF 4.2. To obtain the Eh-pH
diagrams from the intermediate file of FLASK-AQ 1.1, the in-house software AIST EhpHdraw was
used. ZZ-HATCHES-15 data was converted into the FLASK-AQ format using the in-house software
AIST TDBCONVERT coded by Nihon sgi. All in-house software of AIST will be released to the
general public in the future.
To obtain snapshots of the Eh-pH diagram drawn by EhpHdraw, the X Window dump software
”xwd” was used. To convert from the XWD to BMP format, ”convert” of ImageMagic was used.
These procedures were carried out under Red Hat Linux 9 or Fedra Core 2 on an IA32 PC.
Conversion from the PostScript file to the PDF file was performed with Adobe Acrobat Distiller
4.0. Trace of the template image, resizing and cosmetics of the diagrams, and outputting to the EPS
file were performed using Adobe Illustrator 8.0 under Microsoft Windows 2000 Professional on an
IA32 PC.
The lists of chemical species in the tables were created with Sun StarSuite 6.0 and saved as
PostScript files and converted into EPS files with ”ps2epsi” under Fedra Core 2 on an IA32 PC. The
final draft of this report was printed out using LaTeX and ”dvips”, on a Laser printer under Fedra
11
Core 2 on an IA32 PC (Table 1).
The names of the software, formats, and hardware are trademarks or registered trademarks and
the property of their owners.
References
Anderko, A. and Shuler, P.J. (1998) A computational approach to predicting the formation of iron
sulfide species using stability diagrams, Computers & Geosciences, 23, 647-658.
Bale, C.W., Chartrand, P., Degtrev, S.A. , Eriksson, G., Hack, K., Ben Mahfoud, R., Melancon, J.,
Pelton, A.D., and Petersen, S. (2002) FactSage thermochemical software and databases, Calphad,
26, 189-228.
Brookins, D.G. (1988) Eh-pH diagrams for geochemistry, Springer-Verlag New York, 176p.
Garrels, R.M. and Christ, C.L. (1965) Solution, minerals and equilibria, Freeman, Cooper & company, San Francisco, 450p.
Johnson, J.W., Oelkers, E.H., and Helgeson, H.C. (1992) SUPCRT92: a software package for calculating the standard molal thermodynamic properties of minerals gases, aqueous species, and
reactions from 1 to 5000 bar and 0 to 1000◦ C, Computers & Geosciences, 18, 899-947.
Grenthe, I., Fuger, J., Konings, R.J.M. , Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner,
H. (1992) Chemical Thermodynamics of Uranium (Wanner, H., Forest, I., Nuclear Energy Agency,
Organisation for Economic Co-operation, Development eds.), vol. 1, Chemical Thermodynamics,
North Holland Elsevier Science Publishers B.V., Amsterdam, 715p.
Guillaumont, R., Fanghanel, T., Neck, V., Fuger, J. , Palmer, D.A., Grenthe, I., and Rand, M.H.
(2003) Update on the chemical thermodynamics of uranium, neptunium, plutonium, americium
and technetium (Mompean, F.J., Illemassene, M., Domenech-Orti, C., and Ben-Said K., Nuclear
Energy Agency Data Bank, Organisation for Economic Co-operation, Development eds.), vol. 5
Chemical Thermodynamics, North Holland Elsevier Science Publishers B.V., Amsterdam, 964p.
Lemire, R.J., Fuger, J., Nitsche, H., Potter, P.E. , Rand, M.H., Rydberg, J., Spahiu, K., Sullivan,
J.C., Ullman, W.J., Vitorge,P., and Wanner, H.(2001) Chemical Thermodynamics of Neptunium
and Plutonium (Nuclear Energy Agency Data Bank, Organisation for Economic Co-operation,
Development ed.), vol. 4, Chemical Thermodynamics, North Holland Elsevier Science Publishers
B.V., Amsterdam. 845p.
Pourbaix, M. (1966) Atlas of electrochemical equilibria in aqueous solutions (English edition), Pergamon press, Oxford, 644p.
Rard, J.A., Rand, M.H., Anderegg, G., and Wanner, H. (1999) Chemical Thermodynamics of Technetium (Sandino, M.C.A., Osthols, E., Nuclear Energy Agency Data Bank, Organisation for
Economic Co-operation, Development eds.), vol. 3, Chemical Thermodynamics, North Holland
Elsevier Science Publishers B.V., Amsterdam, 544p.
Silva, R.J., Bidoglio, G., Rand, M.H. , Robouch, P.B., Wanner, H., and Puigdomenech, I. (1995)
Chemical Thermodynamics of Americium (Nuclear Energy Agency, Organisation for Economic
Co-operation, Development ed.), vol. 2, Chemical Thermodynamics, North Holland Elsevier Science Publishers B.V., Amsterdam, 374p.
12
Table 2: List of Ac species
FACT
SUPCRT
LLNL
JNC-TDB
Ac[3+], AcOH[2+],
Ac(OH)2[+],
Ac(OH)3(aq),
Ac(OH)3(am),
Ac(OH)3(c)
HATCHES
Ac[3+], AcOH[2+],
Ac(OH)3
13
Ac (SUPCRT/FLASK-AQ)
Ac (FACT/FACTSAGE)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
1.2
Eh(V)
1.2
0.2
NO DATA
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Ac ( LLNL/GWB)
3
5
7
9
pH
11
13
Ac (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
NO DATA
NO DATA
AcOH[2+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Ac[3+]
Ac(OH)2[+] Ac(OH)3(c)
-0.8
1
3
5
7
pH
9
11
13
1
Figure 3: Eh-pH diagrams of the system Ac-O-H (1).
14
3
5
7
pH
9
11
Ac = 10−10 , 298.15K, 105 Pa.
13
Ac (HATCHES/FLASK-AQ)
1.2
1.0
0.8
0.6
Eh(V)
0.4
AcOH[2+]
Ac[3+]
0.2
0.0
Ac(OH)3
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 4: Eh-pH diagrams of the system Ac-O-H (2).
15
Ac = 10−10 , 298.15K, 105 Pa.
16
Table 3: List of Ag species
FACT
Ag[+], AgOH(aq),
Ag(OH)2[-],Ag2O(s),
Ag2O2(s), Ag2O3(s),
Ag(Native silver)
SUPCRT
Ag[2+], Ag[+],
AgOH(aq), AgO[-],
Ag(Native silver)
LLNL
Ag[+], Silver
HATCHES
Ag[+], Ag(OH)2[-],
AgOH(aq), Ag, Ag2O,
Ag2O2, Ag2O3
17
JNC-TDB
Ag[+]
Ag (SUPCRT/FLASK-AQ)
Ag (FACT/FACTSAGE)
1.2
1.2
Ag2O3(s)
1.0
1.0
Ag2O2(s)
0.8
0.8
0.6
0.6
Ag[+]
Ag[+]
AgOH(aq)
AgOH(aq)
Ag(OH)2[-]
0.2
Eh(V)
0.4
Eh(V)
0.4
AgO[-]
0.2
0.0
0.0
Ag(s)
Ag(s)
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Ag (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Ag (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
Ag[+]
0.4
Eh(V)
Eh(V)
0.4
0.2
Ag[+]
0.2
0.0
0.0
-0.2
-0.2
Ag(s)
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 5: Eh-pH diagrams of the system Ag-O-H (1).
18
3
5
7
pH
Ag = 10−10 , 298.15K, 105 Pa.
Ag (HATCHES/FLASK-AQ)
1.2
Ag2O3(s)
1.0
Ag2O2(s)
0.8
Ag[+]
0.6
Eh(V)
0.4
Ag(OH)2[-]
0.2
0.0
Ag(s)
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 6: Eh-pH diagrams of the system Ag-O-H (2).
19
Ag = 10−10 , 298.15K, 105 Pa.
20
Table 4: List of Al species
FACT
Al[3+], AlO2[-],
AlOH[2+], Al(s),
AlH3(s), Al2O3(s),
Al2O3(s2),
Al2O3(s3),
Al2O3(s4),
Al(OH)3(s),
Al2O3(H2O)(s),
Al2O3(H2O)(s2),
Al2O3(H2O)3(s)
SUPCRT
AlO[+], HAlO2(aq),
Al[3+], AlO2[-],
AlOH[2+],
Al2O3(Corundum),
AlO(OH)(Diaspore),
AlO(OH)(Boehmite),
Al(OH)3(Gibbsite),
AlO[+], HAlO2(aq)
LLNL
Al[3+], Al(OH)2[+],
Al(OH)3(aq),
Al(OH)4[-]
Al13O4(OH)24[7+],
Al2(OH)2[4+],
Al3(OH)4[5+],
AlOH[2+],
Boehmite,
Corundum,
Diaspore, Gibbsite
HATCHES
Al[3+],
Al(OH)[2+],
Al(OH)2[+],
Al(OH)3(aq),
Al(OH)4[-],
Boehmite,
Corundum,
Diaspore, Gibbsite
21
JNC-TDB
Al[3+], AlOH[2+],
Al(OH)2[+],
Al(OH)3(aq),
Al(OH)4[-],
Gibbsite
Al (SUPCRT/FLASK-AQ)
Al (FACT/FACTSAGE)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
Al2O3(H2O)(s)
Al[3+]
Al[3+]
Eh(V)
Eh(V)
0.4
0.2
HAlO2(aq)
0.2
AlOH[2+]
AlOH[2+]
0.0
0.0
AlO2[-]
AlO2[-]
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Al (LLNL/GWB)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
9
11
13
Al[3+]
Al(OH)2[+]
AlOH[2+]
Eh(V)
Eh(V)
7
pH
0.4
AlOH[2+]
0.2
5
Al (JNC-TDB/GWB)
1.2
0.4
3
0.2
Al(OH)4[-]
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Al[3+]
Al(OH)4[-]
Al(OH)2[+]
AlOH3
-0.8
1
3
5
7
pH
9
11
13
1
Figure 7: Eh-pH diagrams of the system Al-O-H (1).
22
3
5
7
pH
9
11
Al = 10−10 , 298.15K, 105 Pa.
13
Al (HATCHES/FLASK-AQ)
1.2
1.0
0.8
0.6
Al[3+]
Eh(V)
0.4
Al(OH)[2+]
0.2
Al(OH)2[+]
0.0
Al(OH)4[-]
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 8: Eh-pH diagrams of the system Al-O-H (2).
23
Al = 10−10 , 298.15K, 105 Pa.
24
Table 5: List of Am species
FACT
SUPCRT
Am(s), Am(s2), Am
(s3), AmO2(s), Am2O3
(s)
LLNL
JNC-TDB
Am[3+], Am[4+], AmO
[+],
AmO
2[2+], Am(OH)2[+],
Am(OH)3(aq), AmOH[2
+],
Am(OH)
3(am), Am(OH)3(c)
Am[3+], AmOH[2+],
Am(OH)2[+], Am(OH)3
(aq), Am(OH)3(am),
Am(OH)3(c)
2
HATCHES
OECD-NEA
OECD-NEA update
Am[3+], Am[4+], AmO
2[+], AmO 2[2+], Am
(OH)2[+], Am(OH)3(a
q), AmOH[2+], Am, A
m(OH)3, Am2O3, AmH2,
AmO2, Am(OH)3(cr)
Am[4+], Am[2+], Am
[3+], AmO2[+], AmO2
[2+], AmOH[2+], Am
(OH)2[+], Am(OH)3(a
q), Am(c), AmO2(c),
Am2O3(c), AmH2(c), A
m(OH)3(am), Am(OH)3
(c)
Am[4+], Am[2+], Am
[3+], AmO2[+], AmO2
[2+], AmOH[2+], Am
(OH)2[+], Am(OH)3(a
q), Am(cr), AmO2(c
r), Am2O3(cr), AmH2
(cr), Am(OH)3(cr)
25
Am (FACT/FACTSAGE)
Am (SUPCRT/FLASK-AQ)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.2
Eh(V)
1.2
NO AQUEOUS SPECIES DATA
0.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Am (LLNL/GWB)
3
5
7
9
pH
11
13
Am (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
AmO2[+]
0.6
0.6
0.4
0.4
0.2
Eh(V)
0.8
Eh(V)
0.8
0.2
Am[3+]
Am[3+]
Am(OH)2[+] Am(OH)3(c)
AmOH[2+]
0.0
0.0
AmOH[2+]
Am(OH)3(aq)
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 9: Eh-pH diagrams of the system Am-O-H (1).
26
3
5
7
pH
9
11
Am = 10−10 , 298.15K, 105 Pa.
13
Am (OECD-NEA/FLASK-AQ)
Am (HATCHES/FLASK-AQ)
1.2
1.2
AmO2[+]
1.0
AmO2[+]
1.0
0.8
0.8
AmO2(c)
AmO2(s)
0.6
0.6
Am[3+]
Am[3+]
0.4
AmOH[2+]
Eh(V)
Eh(V)
0.4
AmOH[2+]
0.2
Am(OH)2[+]
0.2
Am(OH)2[+]
0.0
Am(OH)3(c)
0.0
Am(OH)3(c)
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
3
5
7
pH
9
11
Am (OECD-NEA update/FLASK-AQ)
1.2
AmO2[+]
1.0
0.8
AmO2(cr)
0.6
Eh(V)
0.4
Am[3+]
0.2
AmOH[2+]
0.0
Am(OH)2[+]
-0.2
Am(OH)3(cr)
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 10: Eh-pH diagrams of the system Am-O-H (2).
27
Am = 10−10 , 298.15K, 105 Pa.
13
28
Table 6: List of As species
FACT
SUPCRT
LLNL
AsO2[-], AsO4[3-],
HAsO2(aq), H2AsO3[], H2AsO4[2-],
H2AsO4[-],
H3AsO4(aq), AsO[+],
As(s), As2O3(s),
As2O3(s2), As2O5(s),
AsO2[-], AsO4[3-],
HAsO2(aq), H2AsO3[], HAsO4[2-],
H2AsO4[-], H3AsO4(aq)
As(OH)4[-],
AsH3(aq), AsO4[3-],
As(OH)3(aq),
AsO2OH[2-],
H2AsO4[-],
H3AsO4(aq), HAsO4[2-]
Arsenolite,
As2O5(c),
Claudetite
HATCHES
As(OH)4[-], H2AsO4[], As(OH)3(aq),
AsO[+], AsO4[3-],
H3AsO4(aq),
HAsO2(aq), HAsO4[2], Arsenolite,
As2O5(c), As4O6,
Claudetite
29
JNC-TDB
As (FACT/FACTSAGE)
As (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
H3AsO4(aq)
H3AsO4(aq)
0.6
H2AsO4[-]
0.6
H2AsO4[-]
0.4
0.4
Eh(V)
Eh(V)
HAsO4[2-]
0.2
AsO4[3-]
HAsO2(aq)
HAsO4[2-]
0.2
0.0
0.0
-0.2
-0.2
-0.4
AsO4[3-]
HAsO2(aq)
-0.4
As(s)
H2AsO3[-]
AsO2[-]
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
As (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
As (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
H3AsO4(aq)
0.6
0.6
H2AsO4[-]
0.2
0.4
As(OH)3(aq)
Eh(V)
Eh(V)
0.4
HAsO4[2-]
0.0
0.2
NO DATA
0.0
AsO4[3-]
-0.2
-0.2
-0.4
-0.4
AsH3(aq)
As(OH)4[-]
-0.6
-0.6
AsO2OH[2-]
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 11: Eh-pH diagrams of the system As-O-H (1).
30
3
5
7
pH
As = 10−10 , 298.15K, 105 Pa.
As (HATCHES/FLASK-AQ)
1.2
1.0
H3AsO4(aq)
0.8
H2AsO4[-]
0.6
0.4
Eh(V)
HAsO4[2-]
0.2
AsO4[3-]
0.0
As(OH)3(aq)
-0.2
-0.4
As(OH)4[-]
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 12: Eh-pH diagrams of the system As-O-H (2).
31
As = 10−10 , 298.15K, 105 Pa.
Table 7: List of Au species
FACT
AuO3[3-], HAuO3[2], H2AuO3[-],
Au(OH)3(aq),
Au2O3(s),
Au(OH)3(s), Au(s)
SUPCRT
Au[3+], Au[+],
Au(Native gold)
LLNL
Au[+], Au[3+], Gold
32
JNC-TDB
Au (FACT/FACTSAGE)
Au (SUPCRT/FLASK-AQ)
1.2
1.2
Au[+]
1.0
1.0
Au(OH)3(aq)
H2AuO3[-]
0.8
0.8
HAuO3[2-]
0.6
0.2
Eh(V)
0.4
Eh(V)
0.4
0.6
Au(s)
0.2
Au(s)
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Au (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Au (JNC-TDB/GWB)
1.2
1.2
Au[+]
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
1.0
Eh(V)
1.0
NO DATA
0.2
Au(s)
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 13: Eh-pH diagrams of the system Au-O-H.
33
3
5
7
pH
Au = 10−10 , 298.15K, 105 Pa.
34
Table 8: List of B species
FACT
SUPCRT
BO2[-], B(OH)3(aq)
BH4[-], BO2[-],
B4O7[2-], H2BO3[-],
H3BO3(aq),
H2BO3(H2O2)[-],
HB4O7[-], H2B4O7(aq),
H5(BO3)2(H2O2)2[-],
B(s), B10H14(s),
B2O3(s), HBO2(s),
HBO2(s2), HBO2(s3),
H3BO3(s), B3H3O3(s),
B2(OH)4(s)
LLNL
B(OH)3(aq),
B(OH)4[-],
B2O(OH)5[-],
B3O3(OH)4[-],
B4O5(OH)4[2-], BH4[], B(OH)3(c,Boric
acid)
HATCHES
B(OH)3(aq), B4O7[2], BH[4-],
H2B4O7(aq), H2BO3[-],
HB4O7[-], B2O3,
Boric Acid,
H3BO3(c), HBO2
35
JNC-TDB
B(OH)3(aq), H2BO3[], B(c), B2O3(c),
B(OH)3(c), B(g)
B (FACT/FACTSAGE)
B (SUPCRT/FLASK-AQ)
1.2
1.2
H2BO3(H2O2)[-]
1.0
1.0
0.8
0.8
0.6
B(OH)3(aq)
0.6
H3BO3(aq)
Eh(V)
0.4
Eh(V)
0.4
BO2[-]
0.2
BO2[-]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
BH4[-]
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
B (LLNL/GWB)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
B(OH)3(aq)
Eh(V)
1.2
Eh(V)
5
7
pH
9
11
13
B (JNC-TDB/GWB)
1.2
0.2
3
B(OH)4[-]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
B(OH)3(aq)
H2BO3[-]
BH4[-]
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 14: Eh-pH diagrams of the system B-O-H (1).
36
3
5
7
pH
9
11
B = 10−10 , 298.15K, 105 Pa.
13
1.2
B (HATCHES/FLASK-AQ)
1.0
0.8
0.6
B(OH)3(aq)
Eh(V)
0.4
H2BO3[-]
0.2
0.0
-0.2
-0.4
-0.6
BH[4-]
-0.8
1
3
5
7
pH
9
11
13
Figure 15: Eh-pH diagrams of the system B-O-H (2).
37
B = 10−10 , 298.15K, 105 Pa.
38
Table 9: List of Ba species
FACT
Ba[2+], BaOH[+],
Ba(s), BaH2(s),
BaO(s), BaO2(s),
Ba(OH)2(s),
Ba(OH)2(H2O)8(s)
SUPCRT
Ba[2+], BaOH[+]
LLNL
Ba[2+], BaOH[+],
Ba(OH)2*8H2O(c),
BaO(c)
HATCHES
Ba[2+], Ba(OH)[+],
Ba(OH)2*8H2O, BaO(c)
39
JNC-TDB
Ba[2+], BaOH[+],
Ba(c), BaO(c)
Ba (FACT/FACTSAGE)
Ba (SUPCRT/FLASK-AQ)
1.2
1.2
BaO2(s)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
BaOH[+]
Ba[2+]
0.2
Eh(V)
Eh(V)
0.4
BaOH[+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Ba (LLNL/GWB)
3
5
7
pH
9
11
13
Ba (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Ba[2+]
BaOH[+]
Eh(V)
Eh(V)
Ba[2+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Ba[2+]
BaOH[+]
-0.8
1
3
5
7
pH
9
11
13
1
Figure 16: Eh-pH diagrams of the system Ba-O-H (1).
40
3
5
7
pH
9
11
Ba = 10−10 , 298.15K, 105 Pa.
13
1.2
Ba (HATCHES/FLASK-AQ)
1.0
0.8
0.6
Eh(V)
0.4
Ba[2+]
0.2
0.0
Ba(OH)[+]
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 17: Eh-pH diagrams of the system Ba-O-H (2).
41
Ba = 10−10 , 298.15K, 105 Pa.
42
Table 10: List of Be species
FACT
Be[2+], BeO2[2-],
Be3(OH)3[3+],
Be(s), Be(s2),
BeO(s), BeO(s2),
Be(OH)2(s),
Be(OH)2(s2)
SUPCRT
LLNL
Be[2+], BeO2[2-],
BeOH[+], BeO(aq),
HBeO2[-]
HATCHES
Be[2+], BeOH[+],
Be(OH)2(aq),
Be(OH)3[-],
Be(OH)4[2-],
Be2(OH)[3+],
Be3(OH)3[3+],
Be5(OH)6[4+],
Be6(OH)8[4+],
Be(OH)2(alpha),
Be(OH)2(beta)
43
JNC-TDB
Be (FACT/FACTSAGE)
Be (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
Be[2+]
Be[2+]
Eh(V)
0.4
Eh(V)
0.4
0.2
BeOH[+]
BeO(aq)
0.2
Be(OH)2(s2)
0.0
0.0
HBeO2[-]
BeO2[2-]
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
5
7
pH
9
11
13
9
11
13
Be (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
Be (LLNL/GWB)
3
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
-0.8
1
3
5
7
pH
9
11
13
1
Figure 18: Eh-pH diagrams of the system Be-O-H (1).
44
3
5
7
pH
Be = 10−10 , 298.15K, 105 Pa.
1.2
Be (HATCHES/FLASK-AQ)
1.0
0.8
0.6
Eh(V)
0.4
Be[2+]
0.2
Be(OH)2(aq)
0.0
Be(OH)3[-]
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 19: Eh-pH diagrams of the system Be-O-H (2).
45
Be = 10−10 , 298.15K, 105 Pa.
Table 11: List of Bi species
FACT
Bi[3+], BiO[+],
BiOH[2+],
Bi6O6[6+],
Bi6O6(OH)3[3+],
Bi9(OH)20[7+],
Bi9(OH)21[6+],
Bi9(OH)22[5+],
Bi(s), Bi2O3(s),
Bi2O3(s2), BiOOH(s)
SUPCRT
LLNL
JNC-TDB
Bi[3+], BiOH[2+],
Bi(OH)2[+],
Bi(OH)3(aq),
Bi(OH)4[-],
Bi6(OH)12[6+],
Bi9(OH)20[7+],
Bi9(OH)21[6+],
Bi9(OH)22[5+],
Bi3(OH)4[5+]
Bi(c), Bi2O3(s)
Bi[3+], BiO[+],
BiOH[2+],
HBiO2(aq), BiO2[-]
46
Bi (FACT/FACTSAGE)
1.2
1.0
1.0
0.8
Bi[3+]
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Bi (SUPCRT/FLASK-AQ)
1.2
BiO[+]
0.2
BiOOH(s)
0.0
Bi[3+]
BiOH[2+]
BiO[+]
0.2
HBiO2(aq)
0.0
-0.2
-0.2
BiO2[-]
Bi(s)
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Bi (LLNL/GWB)
3
5
7
pH
9
11
13
Bi (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
BiOH[2+]
Eh(V)
Eh(V)
Bi[3+]
NO DATA
0.2
Bi(OH)2[+]
Bi(OH)3(aq)
Bi(OH)4[-]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
Bi(c)
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 20: Eh-pH diagrams of the system Bi-O-H.
47
3
5
7
pH
9
11
Bi = 10−10 , 298.15K, 105 Pa.
13
Table 12: List of Br species
FACT
Br[-], Br2(aq),
Br3[-], Br5[-],
BrO[-], BrO3[-],
HBrO(aq)
SUPCRT
Br[-], Br3[-],
BrO[-], BrO3[-],
HBrO(aq), BrO4[-]
LLNL
Br[-]
48
JNC-TDB
Br[-], Br2(aq),
Br2(l), BrO[-],
BrO3[-], HBrO(aq),
Br(g), Br2(g),
HBr(g)
Br (FACT/FACTSAGE)
Br (SUPCRT/FLASK-AQ)
1.2
1.2
BrO4[-]
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
BrO3[-]
BrO3[-]
Br[-]
0.2
Br[-]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Br (LLNL/GWB)
3
5
7
pH
9
11
13
Br (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
BrO3[-]
Br2(l)
0.4
Eh(V)
Eh(V)
0.4
Br[-]
0.2
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Br[-]
-0.8
1
3
5
7
pH
9
11
13
1
Figure 21: Eh-pH diagrams of the system Br-O-H.
49
3
5
7
pH
9
11
Br = 10−10 , 298.15K, 105 Pa.
13
Table 13: List of C species (1)
FACT
SUPCRT
LLNL
JNC-TDB
CH4(aq), C2H2(aq),
C2H4(aq), C2H6(aq),
CO(aq), CO2(aq),
CO3[2-], C2O4[2-],
CH3OH(aq), C2H5O[-],
CH3CH2OH(aq),
HCOO[-], HCOOH(aq),
CH3COO[-],
CH3COOH(aq), HCO3[], HC2O4[-], C(s),
C(s2)
CH4(aq,Methan), C2H2
(aq,Ethyne),
C2H4(aq,Ethylene),
C2H6(aq,Ethane),
CO(aq), CO2(aq),
CO3[2-], C2O4[2-]
(Oxalate),
CH3OH(aq,Methanol),
C2H5OH(aq,Ethanol),
HCO2[-](Formate),
H2CO2(aq, Formicacid), C2H3O2[-]
(Acetate),
C2H4O2(aq,Aceticacid), HCO3[-],
C2HO4[-](HOxalate), C4H9OH
(aq,1-Butanol),
C4H8(aq,1-Butene),
C4H6(aq,1-Butyne),
C7H15OH
(aq,1-Heptanol),
C7H14(aq,1-Heptene),
C7H12(aq,1-Heptyne),
C6H13OH(aq,1Hexanol), C6H12(aq,
1-Hexene), C6H10(aq,
1-Hexyne),
C8H17OH(aq,1Octanol), C8H16(aq,
1-Octene), C8H14(aq,
1-Octyne),
C5H11OH(aq,1Pentanol), C5H10(aq,
1-Pentene), C5H8(aq,
1-Pentyne),
C3H7OH(aq,1Propanol), C3H6 (aq,
1-Propene), C3H4(aq,
1-Propyne),
C4H8O(aq,2Butanone), C7H14O
(aq,2-Heptanone),
C6H12O(aq,2Hexanone), C4H7O3[](2Hydroxybutanoate),
C4H8O3(aq,2Hydroxybutanoic),
C10H19O3[-]
(2Hydroxydecanoate),
C10H20O3(aq,2Hydroxydecanoic),
C7H13O3[-](2Hydroxyheptanoate),
C7H14O3(aq,2Hydroxyheptanoic),
C6H11O3[-](2Hydroxyhexanoate),
C6H12O3(aq,2Hydroxyhexanoic),
C9H17O3[-](2Hydroxynonanoate),
C9H18O3(aq,2Hydroxynonanoic),
HCO3[-], (Ophth)[2-], CH3COO[], CH4(aq),
CO2(aq), CO3[2-],
H(O-phth)[-], H2(Ophth), HCH3COO,
Graphite, O-phth
acid(c), CH4(g),
CO2(g)
CO3[2-], CH4(aq),
HCO3[-], CO2(aq),
C(c), CH4(g), C(g),
CO(g), CO2(g)
50
Table 14: List of C species (2)
C (CONTINUED)
FACT
SUPCRT
LLNL
C8H15O3[-](2Hydroxyoctanoate),
C8H16O3(aq,2Hydroxyoctanoic),
C5H9O3[-](2Hydroxypentanoate),
C5H10O3(aq,2Hydroxypentanoic),
C8H16O(aq,2Octanone),
C5H10O(aq,2Pentanone), C3H6O
(aq,Acetone),
C6H8O4[2-]
(Adipate), C6H10O4
(aq,Adipic-acid),
C9H16O4 (aq,Azelaicacid),
C9H14O4[2-]
(Azelate), C6H6(aq,
Benzene), C7H5O2[-]
(Benzoate),
C7H6O2(aq,Benzoicacid), C4H10(aq,
Butane), C4H8O2(aq,
Butanoic-acid),
C6H4OHCH3(aq,oCresol),
C6H4OHCH3(aq,mCresol),
C6H4OHCH3(aq,pCresol), C10H19O2[-]
(Decanoate),
C10H20O2(aq,Decanoicacid),
C6H3OHCH3CH3(aq,
2-3DMP),
C6H3OHCH3CH3(aq,
2-4DMP),
C6H3OHCH3CH3(aq,
2-5DMP),
C6H3OHCH3CH3(aq,
2-6DMP),
C6H3OHCH3CH3(aq,
3-4DMP),
C6H3OHCH3CH3(aq,
3-5DMP),
C12H23O2[-]
(Dodecanoate),
C12H24O2
(aq,Dodecanoicacid),
CH3COOCH2CH3(aq,
Ethylacetate),
C6H5C2H5(aq,
Ethylbenzene),
C5H6O4[2](Glutarate), C5H8O4
(aq,Glutaric-acid),
C2H3O3[](Glycolate), C2H4O3
(aq,Glycolic-acid),
C6H9O4[-](HAdipate), C9H15O4[-]
(H-Azelate),
51
JNC-TDB
C (FACT/FACTSAGE)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
CO2(aq)
0.2
Eh(V)
Eh(V)
C (SUPCRT/FLASK-AQ)
1.2
HCO3[-]
0.0
CO2(aq)
0.2
HCO3[-]
CO3[2-]
0.0
CO3[2-]
-0.2
-0.2
-0.4
CH4(aq)
-0.4
H-SUCCINATE(aq)
-0.6
HEPTANOATE(aq)
CH4(aq)
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
C (LLNL/GWB)
5
7
pH
9
11
13
C (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
CO2(aq)
0.6
3
0.6
CO2(aq)
HCO3[-]
HCO3[-]
0.4
CO3[2-]
Eh(V)
Eh(V)
0.4
0.2
0.0
0.0
-0.2
-0.2
-0.4
CO3[2-]
0.2
-0.4
CH4(aq)
CH4(aq)
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 22: Eh-pH diagrams of the system C-O-H (1).
52
3
5
7
pH
9
11
C = 10−10 , 298.15K, 105 Pa.
13
C (HATCHES/FLASK-AQ)
1.2
1.0
0.8
0.6
H2CO3(aq)
Eh(V)
0.4
HCO3[-]
0.2
0.0
CO3[2-]
-0.2
CH4(aq)
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 23: Eh-pH diagrams of the system C-O-H (2).
53
C = 10−10 , 298.15K, 105 Pa.
54
Table 15: List of Ca species
FACT
SUPCRT
Ca[2+], CaOH[+],
Ca[2+], CaOH[+],
Ca(s), Ca(s2),
CaO(Lime)
CaH2(s), CaO2(s),
Ca(OH)2(s), CaO(s)
LLNL
Ca[2+], CaOH[+],
Ca(OH)2(c), Lime,
Portlandite
JNC-TDB
Ca[2+], CaOH[+],
CaO(s, Lime_qu),
Ca(c), CaO(c),
Ca(g)
HATCHES
Ca[2+], Ca(OH)[+],
Ca(OH)2, CaO
Remarks
JNC-TDB: Detailed description of Lime_qu is not given, it may be lime quenched?
55
Ca (FACT/FACTSAGE)
Ca (SUPCRT/FLASK-AQ)
1.2
1.2
CaO2(s)
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.0
Eh(V)
1.0
Ca[2+]
0.2
0.2
Ca[2+]
CaOH[+]
CaOH[+]
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Ca (LLNL/GWB)
3
5
7
pH
9
11
13
Ca (JNC-TDB/GWB)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Ca[2+]
Eh(V)
1.2
Eh(V)
1.2
0.2
CaOH[+]
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Ca[2+]
CaOH[+]
-0.8
1
3
5
7
pH
9
11
13
1
Figure 24: Eh-pH diagrams of the system Ca-O-H (1).
56
3
5
7
pH
9
11
Ca = 10−10 , 298.15K, 105 Pa.
13
Ca (HATCHES/FLASK-AQ)
1.2
1.0
0.8
0.6
Eh(V)
0.4
Ca[2+]
0.2
0.0
Ca(OH)[+]
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 25: Eh-pH diagrams of the system Ca-O-H (2).
57
Ca = 10−10 , 298.15K, 105 Pa.
58
Table 16: List of Cd species
FACT
SUPCRT
LLNL
Cd[2+], CdO2[2-],
Cd[2+], CdO2[2-],
CdOH[+], HCdO2[-], CdOH[+], HCdO2[-],
Cd(OH)2(aq), Cd(s), CdO(aq)
CdO(s), Cd(OH)2(s)
HATCHES
Cd[2+],
Cd(OH)2(aq),
Cd(OH)3[-],
Cd(OH)4[2-],
Cd2OH[3+],
Cd4(OH)4[4+],
CdOH[+], Cd(OH)2
59
JNC-TDB
Cd (FACT/FACTSAGE)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
Cd[2+]
0.4
Cd[2+]
0.2
Eh(V)
Eh(V)
Cd (SUPCRT/FLASK-AQ)
1.2
CdOH[+]
0.2
CdOH[+]
Cd(OH)2(aq)
CdO(aq)
0.0
0.0
HCdO2[-]
CdO2[2-]
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
Cd(s)
-0.8
1
3
5
7
pH
HCdO2[-]
-0.8
9
11
13
1
Cd (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Cd (JNC-TDB/GWB)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.2
Eh(V)
1.2
NO DATA
0.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 26: Eh-pH diagrams of the system Cd-O-H (1).
60
3
5
7
pH
Cd = 10−10 , 298.15K, 105 Pa.
Cd (HATCHES/FLASK-AQ)
1.2
1.0
0.8
0.6
Eh(V)
0.4
Cd[2+]
0.2
Cd(OH)[+]
0.0
Cd(OH)2(aq)
-0.2
Cd(OH)3[-]
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 27: Eh-pH diagrams of the system Cd-O-H (2).
61
Cd = 10−10 , 298.15K, 105 Pa.
62
Table 17: List of Ce species
FACT
Ce[3+], Ce[4+],
Ce(s), Ce(s2),
CeH2(s), CeO2(s),
Ce2O3(s), Ce6O11(s),
Ce18O31(s)
SUPCRT
LLNL
Ce[3+], Ce[4+],
Ce[2+], CeOH[2+],
CeO[+], CeO2H (aq),
CeO2[-]
HATCHES
Ce[3+],
Ce2(OH)2[4+],
Ce3(OH)5[4+],
CeOH[2+], Ce(OH)3,
Ce2O3
63
JNC-TDB
Ce (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
CeO2(s)
Ce[3+]
0.2
Eh(V)
Eh(V)
Ce (FACT/FACTSAGE)
1.2
0.0
Ce[3+]
0.2
CeO[+]
0.0
CeO2H(aq)
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Ce (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Ce (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
CeO2[-]
0.2
NO DATA
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
-0.8
1
3
5
7
pH
9
11
13
1
Figure 28: Eh-pH diagrams of the system Ce-O-H (1).
64
3
5
7
pH
Ce = 10−10 , 298.15K, 105 Pa.
1.2
Ce (HATCHES/FLASK-AQ)
1.0
0.8
0.6
Eh(V)
0.4
Ce[3+]
0.2
CeOH[2+]
0.0
Ce(OH)3(s)
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 29: Eh-pH diagrams of the system Ce-O-H (2).
65
Ce = 10−10 , 298.15K, 105 Pa.
Table 18: List of Cl species
FACT
Cl2(aq), Cl3[-],
ClO2(aq), Cl[-],
ClO[-], ClO2[-],
ClO3[-],
ClO4[-],
HOCl(aq), HClO2(aq)
SUPCRT
Cl[-], ClO[-],
ClO2[-], ClO3[-],
ClO4[-], HClO(aq),
HClO2(aq), HCl(aq)
LLNL
Cl[-], ClO4[-],
HCl(aq)
66
JNC-TDB
Cl[-], ClO[-],
ClO2[-], ClO3[-],
ClO4[-], HClO(aq),
HClO2(aq), Cl(g),
Cl2(g), HCl(g)
Cl (FACT/FACTSAGE)
Cl (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
ClO4[-]
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
1.0
Cl[-]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Cl[-]
-0.8
1
3
5
7
pH
9
11
13
1
Cl (LLNL/GWB)
3
5
7
pH
9
11
13
Cl (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
ClO4[-]
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
ClO4[-]
Cl[-]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
ClO4[-]
Cl[-]
-0.8
1
3
5
7
pH
9
11
13
1
Figure 30: Eh-pH diagrams of the system Cl-O-H.
67
3
5
7
pH
9
11
Cl = 10−10 , 298.15K, 105 Pa.
13
68
Table 19: List of Cm species
FACT
SUPCRT
LLNL
JNC-TDB
Cm[3+], CmOH[2+],
Cm(OH)2[+],
Cm(OH)3(aq),
Cm(OH)3(am),
Cm(OH)3(c)
HATCHES
Cm[3+], Cm[4+],
Cm(OH)[2+],
Cm(OH)2[+],
Cm(OH)3, Cm2O3, CmO2
69
Cm (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
Cm (FACT/FACTSAGE)
1.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
3
5
7
9
pH
11
13
Cm (JNC-TDB/GWB)
Cm (LLNL/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
NO DATA
0.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Cm[3+]
Cm(OH)2[+]
CmOH[2+]
Cm(OH)3(c)
-0.8
1
3
5
7
pH
9
11
13
1
Figure 31: Eh-pH diagrams of the system Cm-O-H (1).
70
3
5
7
pH
9
11
Cm = 10−10 , 298.15K, 105 Pa.
13
1.2
Cm (HATCHES/FLASK-AQ)
CmO2(s)
1.0
0.8
0.6
Eh(V)
0.4
Cm[3+]
0.2
Cm(OH)[2+]
Cm(OH)2[+]
0.0
Cm(OH)3(s)
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 32: Eh-pH diagrams of the system Cm-O-H (2).
71
Cm = 10−10 , 298.15K, 105 Pa.
72
Table 20: List of Co species
FACT
Co[2+], Co[3+],
HCoO2[-],
Co(OH)2(aq), Co(s),
Co(s2), CoO(s),
Co3O4(s), Co(OH)2(s)
SUPCRT
Co[2+], Co[3+],
HCoO2[-], CoO(aq),
CoOH[+], CoO2[2-],
CoOH[2+]
LLNL
Co[2+], Co[3+],
Co(OH)2(aq),
Co(OH)3[-],
Co(OH)4[2-],
Co2(OH)3[+],
Co4(OH)4[4+],
CoOH[+], HCoO2[-],
Co(OH)2(s,pink),
Co3O4, CoO
HATCHES
Co[2+], Co[3+],
Co(OH)2(aq),
Co(OH)3[-],
Co(OH)4[2-],
Co2OH[3+],
Co4(OH)4[4+],
CoOH[+], Co(OH)2,
Co3O4, CoO
73
JNC-TDB
Co[2+], CoO(s,
COBALTO2)
Co (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Co (FACT/FACTSAGE)
1.2
Co(OH)2(aq)
0.2
Co[2+]
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
HCoO2[-]
0.2
CoO(aq)
-0.8
1
3
5
7
pH
9
11
13
1
Co (LLNL/GWB)
3
5
7
pH
9
11
13
Co (JNC-TDB/GWB)
1.2
1.2
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
Co3O4(s)
1.0
Co[2+]
0.2
Co[2+]
COBALTO2(s)
HCoO2[-]
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 33: Eh-pH diagrams of the system Co-O-H (1).
74
3
5
7
pH
9
11
Co = 10−10 , 298.15K, 105 Pa.
13
Co (HATCHES/FLASK-AQ)
1.2
1.0
Co3O4(s)
0.8
0.6
Co[2+]
Eh(V)
0.4
0.2
Co(OH)2(aq)
0.0
Co(OH)3[-]
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 34: Eh-pH diagrams of the system Co-O-H (2).
75
Co = 10−10 , 298.15K, 105 Pa.
76
Table 21: List of Cr species
FACT
SUPCRT
LLNL
Cr[2+], Cr[3+],
CrO4[2-], Cr2O7[2-],
CrOH[2+], HCrO4[-],
Cr(s), CrO2(s),
CrO3(s), Cr2O3(s),
Cr3O4(s), Cr5O12(s),
Cr8O21(s)
Cr[2+], Cr[3+],
CrO4[2-], Cr2O7[2-],
CrOH[2+], HCrO4[-],
HCrO2(aq), CrO2[-],
CrO[+]
Cr[3+], Cr[2+],
CrO4[2-], CrO4[3-],
Cr(OH)2[+],
Cr(OH)3(aq),
Cr(OH)4[-],
Cr2(OH)2[4+],
Cr2O7[2-],
Cr3(OH)4[5+],
CrOH[2+],
H2CrO4(aq), HCrO4[], Cr2O3(s),
CrO2(s), CrO3(s)
HATCHES
Cr[3+], Cr[2+],
CrO4[2-],
Cr(OH)2[+],
Cr(OH)3(aq),
Cr(OH)4[-],
Cr2(OH)2[4+],
Cr2O7[2-],
Cr3(OH)4[4+],
CrOH[2+],
H2CrO4(aq), HCrO4[], Cr(OH)3, Cr2O3,
CrO2
77
JNC-TDB
Cr (FACT/FACTSAGE)
Cr (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
HCrO4[-]
0.8
HCrO4[-]
0.8
0.6
0.6
Cr[3+]
0.4
CrO4[2-]
Eh(V)
Eh(V)
0.4
0.2
CrOH[2+]
0.0
Cr[3+]
CrO4[2-]
0.2
CrOH[2+]
0.0
Cr2O3(s)
-0.2
CrO[+]
HCrO2(aq)
-0.2
CrO2[-]
-0.4
-0.4
-0.6
-0.6
Cr[2+]
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Cr (LLNL/GWB)
1.2
1.0
1.0
HCrO4[-]
0.8
5
7
pH
9
11
13
9
11
13
0.8
0.6
0.6
CrO4[2-]
0.4
Eh(V)
0.4
Eh(V)
3
Cr (JNC-TDB/GWB)
1.2
0.2
Cr[2+]
Cr[3+]
0.2
NO DATA
CrOH[2+]
0.0
0.0
CrO4[3-]
-0.2
-0.2
Cr2O3(s)
-0.4
-0.4
-0.6
Cr(OH)4[-]
-0.6
Cr[2+]
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 35: Eh-pH diagrams of the system Cr-O-H (1).
78
3
5
7
pH
Cr = 10−10 , 298.15K, 105 Pa.
1.2
Cr (HATCHES/FLASK-AQ)
HCrO4[-]
1.0
CrO4[2-]
0.8
0.6
Cr[3+]
Eh(V)
0.4
0.2
0.0
Cr2O3(s)
-0.2
-0.4
-0.6
Cr[2+]
-0.8
1
3
5
7
pH
9
11
13
Figure 36: Eh-pH diagrams of the system Cr-O-H (2).
79
Cr = 10−10 , 298.15K, 105 Pa.
80
Table 22: List of Cs species
FACT
Cs[+], Cs(s),
CsO2(s), Cs2O(s),
Cs2O3(s), CsOH(s),
CsOH(s2), CsOH(s3)
SUPCRT
Cs[+], CsOH(aq)
LLNL
Cs[+]
HATCHES
Cs[+], CsO, CsOH
81
JNC-TDB
Cs[+], Cs(c),
Cs2O(s), CsOH(s),
Cs(g)
Cs (FACT/FACTSAGE)
Cs (SUPCRT/FLASK-AQ)
1.2
1.2
CsO2(s)
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
1.0
Cs[+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Cs (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Cs (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Cs[+]
0.2
Cs[+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Cs[+]
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 37: Eh-pH diagrams of the system Cs-O-H (1).
82
3
5
7
pH
Cs = 10−10 , 298.15K, 105 Pa.
1.2
Cs (HATCHES/FLASK-AQ)
1.0
0.8
0.6
Eh(V)
0.4
0.2
Cs[+]
0.0
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 38: Eh-pH diagrams of the system Cs-O-H (2).
83
Cs = 10−10 , 298.15K, 105 Pa.
84
Table 23: List of Cu species
FACT
Cu[+], Cu[2+],
CuO2[2-], HCuO2[-],
Cu(OH)2(s), Cu (s),
CuO(s), Cu2O(s)
SUPCRT
LLNL
Cu[+], Cu[2+],
Cu[+], Cu[2+],
CuO2[2-], HCuO2[-], CuOH[+], Copper,
Cuprite, Tenorite
CuOH[+], CuO(aq),
Cu(Native Copper),
CuO(Tenorite), Cu2O
(Cuprite)
HATCHES
Cu[2+], Cu[+],
Cu(OH)4[2-],
Cu2(OH)2[2+],
Copper, Cuprite,
Tenorite
85
JNC-TDB
Cu (FACT/FACTSAGE)
Cu (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
Cu[2+]
0.6
0.6
Cu(OH)2(s)
0.4
Eh(V)
Eh(V)
0.4
HCuO2[-]
0.2
CuO2[2-]
Cu[+]
0.0
Cu[2+]
CuO(aq)
CuO2[2-]
0.2
HCuO2[-]
Cu[+]
0.0
Cuprite
Cu2O(s)
-0.2
-0.2
Cu(s)
Cu(s)
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Cu (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Cu (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
Cu[2+]
0.6
0.6
CuOH[+]
0.4
Eh(V)
Eh(V)
0.4
Tenorite
0.2
Cu[+]
0.0
NO DATA
0.2
0.0
Cuprite
-0.2
-0.2
Copper
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 39: Eh-pH diagrams of the system Cu-O-H (1).
86
3
5
7
pH
Cu = 10−10 , 298.15K, 105 Pa.
1.2
Cu (HATCHES/FLASK-AQ)
1.0
0.8
0.6
Cu[2+]
0.4
Eh(V)
Tenorite
0.2
Cu(OH)4[2-]
Cu[+]
0.0
Cuprite
-0.2
Copper
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 40: Eh-pH diagrams of the system Cu-O-H (2).
87
Cu = 10−10 , 298.15K, 105 Pa.
Table 24: List of Dy species
FACT
Dy[3+], Dy(s),
Dy(s2), Dy2O3(s)
SUPCRT
LLNL
Dy[3+], Dy[2+],
Dy[4+], DyOH[2+],
DyO[+], DyO2H(aq),
DyO2[-]
88
JNC-TDB
Dy (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Dy[3+]
0.2
Eh(V)
Eh(V)
Dy (FACT/FACTSAGE)
1.2
Dy2O3(s)
Dy[3+]
DyOH[2+]
0.2
DyO[+]
DyO2[-]
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
5
7
pH
9
11
13
9
11
13
Dy (JNC-TDB/GWB)
Dy (LLNL/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
3
NO DATA
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 41: Eh-pH diagrams of the system Dy-O-H.
89
3
5
7
pH
Dy = 10−10 , 298.15K, 105 Pa.
Table 25: List of Er species
FACT
Er[3+], Er(s),
Er2O3(s), Er2O3(s2)
SUPCRT
LLNL
Er[3+], Er[2+],
Er[4+], ErOH[2+],
ErO[+], ErO2H(aq),
ErO2[-]
90
JNC-TDB
Er (SUPCRT/FLASK-AQ)
Er (FACT/FACTSAGE)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
Er[3+]
Er2O3(s)
Eh(V)
Eh(V)
0.4
0.2
Er[3+]
ErOH[2+]
0.2
ErO[+]
0.0
0.0
ErO2[-]
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
5
7
pH
9
11
13
9
11
13
Er (JNC-TDB/GWB)
Er (LLNL/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
3
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 42: Eh-pH diagrams of the system Er-O-H.
91
3
5
7
pH
Er = 10−10 , 298.15K, 105 Pa.
92
Table 26: List of Eu species
FACT
Eu[2+], Eu[3+],
Eu(s), EuH2(s),
EuO(s), Eu2O3(s),
Eu2O3(s2), Eu3O4(s),
EuO3H3(s)
SUPCRT
Eu[2+], Eu[3+],
Eu[4+], EuOH[2+],
EuO[+], EuO2H(aq),
EuO2[-]
LLNL
Eu[3+], Eu[2+],
Eu(OH)2[+],
EuOH[2+], Eu(s),
Eu(OH)3(s),
Eu2O3(cubic),
Eu2O3(monoclinic),
Eu3O4(s), EuO(s)
HATCHES
Eu[3+], Eu(OH)[2+],
Eu, Eu(OH)3,
Eu2O3(cubic),
Eu2O3(monoclinic),
Eu3O4, EuO
93
JNC-TDB
Eu (FACT/FACTSAGE)
Eu (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
EuO3H3(s)
Eu[3+]
Eh(V)
Eh(V)
0.4
0.2
0.0
Eu[3+]
0.2
EuOH[2+]
EuO[+]
0.0
EuO2[-]
-0.2
-0.2
-0.4
-0.4
Eu[2+]
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Eu (LLNL/GWB)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
5
7
pH
9
11
13
9
11
13
0.4
Eh(V)
Eu[3+]
Eu(OH)2[+]
Eu(OH)3(s)
0.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
3
Eu (JNC-TDB/GWB)
1.2
0.4
Eh(V)
Eu[2+]
-0.6
-0.6
Eu[2+]
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 43: Eh-pH diagrams of the system Eu-O-H (1).
94
3
5
7
pH
Eu = 10−10 , 298.15K, 105 Pa.
Eu (HATCHES/FLASK-AQ)
1.2
1.0
0.8
0.6
0.4
Eh(V)
Eu[3+]
0.2
Eu(OH)[2+]
0.0
Eu(OH)3(s)
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 44: Eh-pH diagrams of the system Eu-O-H (2).
95
Eu = 10−10 , 298.15K, 105 Pa.
96
Table 27: List of F species
FACT
SUPCRT
LLNL
F[-], HF(aq), HF2[-] F[-], HF(aq), HF2[-] F[-], H2F2, HF,
HF2[-]
HATCHES
F[-], HF(aq), HF2[-]
97
JNC-TDB
F-, HF(aq), HF2[-],
F(g), F2(g), HF(g)
F (FACT/FACTSAGE)
F (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
F[-]
HF(aq)
Eh(V)
Eh(V)
0.4
0.2
HF(aq)
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
F (LLNL/GWB)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
3
5
7
pH
9
11
13
11
13
F (JNC-TDB/GWB)
1.2
HF
Eh(V)
Eh(V)
F[-]
F[-]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
HF(aq)
F[-]
-0.8
1
3
5
7
pH
9
11
13
1
Figure 45: Eh-pH diagrams of the system F-O-H (1).
98
3
5
7
pH
9
F = 10−10 , 298.15K, 105 Pa.
1.2
F (HATCHES/FLASK-AQ)
1.0
0.8
0.6
Eh(V)
0.4
HF(aq)
0.2
F[-]
0.0
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 46: Eh-pH diagrams of the system F-O-H (2).
99
F = 10−10 , 298.15K, 105 Pa.
100
Table 28: List of Fe species
FACT
Fe[2+], Fe[3+],
FeOH[+], FeOH[2+],
HFeO2[-],
Fe(OH)2[+],FeO2[2], Fe(OH)3(aq),
Fe2(OH)2[4+],
Fe(s), Fe(s2),
Fe2O3(s2),
Fe2O3(s3),
Fe3O4(s2),
Fe3O4(s3),
Fe3O4(s4),
Fe(OH)2(s),
Fe(OH)3(s),
Fe2O3(H2O)(s), FeO
(s), Fe2O3(s),
Fe3O4(s)
SUPCRT
HFeO2(aq), FeO2[-],
FeO(aq), Fe[2+],
Fe[3+], FeOH[+],
FeOH[2+], HFeO2[-],
FeO[+], FeO
(Ferrous-oxide),
Fe2O3(Hematite),
Fe3O4(Magnetite)
LLNL
Fe[2+], Fe[3+],
Fe(OH)2(aq),
Fe(OH)2[+],
Fe(OH)3(aq),
Fe(OH)3[-],
Fe(OH)4[-],
Fe2(OH)2[4+],
Fe3(OH)4[5+],
FeOH[+],
FeOH[2+],
Fe(OH)2(ppd),
Fe(OH)3(ppd),
FeO(c)
Goethite,
Hematite,
Magnetite, Wustite
HATCHES
Fe[2+], Fe[3+],
Fe(OH)[+],
Fe(OH)2(aq),
Fe(OH)2[+],
Fe(OH)3(aq),
Fe(OH)3[-],
Fe(OH)4[-],
Fe(OH)4[2-],
Fe2(OH)2[4+],
Fe3(OH)4[5+],
FeOH[2+], Fe(OH)2,
Fe(OH)3, FeO(c),
Goethite,
Hematite,
Magnetite, Wustite
101
JNC-TDB
Fe[2+], Fe[3+],
FeOH[2+],
Fe(OH)2[+],
Fe(OH)3(aq),
FeOH4[-],
Fe2(OH)2[4+],
Fe3(OH)4[5+],
FeOH[+],
Fe(OH)2(aq),
Fe(OH)3[-],
Fe(OH)3(a)
Hematite,
Magnetite,
Goethite
Fe (SUPCRT/FLASK-AQ)
Fe (FACT/FACTSAGE)
1.2
1.0
1.2
1.0
Fe[3+]
Fe[3+] FeOH[2+]
FeOH[2+]
0.8
0.8
0.6
0.6
FeO[+]
Fe2O3(s)
0.4
Eh(V)
Eh(V)
0.4
Fe2O3(s)
0.2
Fe[2+]
Fe[2+]
0.0
0.0
-0.2
-0.2
-0.4
FeO2[-]
0.2
-0.4
FeOH[+]
FeOH[+]
Fe3O4(s)
-0.6
HFeO2[-]
-0.6
HFeO2[-]
Fe(s)
-0.8
1
-0.8
3
5
7
pH
9
11
13
1
Fe (LLNL/GWB)
5
7
pH
11
13
1.2
1.0
Fe[3+]FeOH[2+]
Fe[3+]
FeOH[2+]
Fe(OH)2[+]
0.8
0.8
0.6
0.6
Hematite
Hematite
0.4
Eh(V)
0.4
Eh(V)
9
Fe (JNC-TDB/GWB)
1.2
1.0
3
Fe(OH)4[-]
Fe[2+]
0.2
FeOH4[-]
Fe[2+]
0.2
0.0
0.0
-0.2
-0.2
Magnetite
-0.4
-0.4
Magnetite
-0.6
Fe(OH)3[-]
FeOH[+]
FeO(c)
-0.8
1
3
5
7
pH
9
11
-0.6
FeOH3[-]
FeOH[+]
-0.8
13
1
Figure 47: Eh-pH diagrams of the system Fe-O-H (1).
102
3
5
7
pH
9
11
Fe = 10−10 , 298.15K, 105 Pa.
13
1.2
Fe (HATCHES/FLASK-AQ)
1.0
Fe[3+]
FeOH[2+]
0.8
Fe(OH)2[+]
0.6
0.4
Eh(V)
Hematite
0.2
Fe[2+]
0.0
Fe(OH)4[-]
-0.2
Magnetite
-0.4
-0.6
Fe(OH)3[-]
-0.8
1
3
5
7
pH
9
11
13
Figure 48: Eh-pH diagrams of the system Fe-O-H (2).
103
Fe = 10−10 , 298.15K, 105 Pa.
Table 29: List of Fr species
FACT
SUPCRT
LLNL
Fr[+]
104
JNC-TDB
Fr (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
Fr (FACT/FACTSAGE)
1.2
NO DATA
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Fr (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Fr (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Fr[+]
0.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 49: Eh-pH diagrams of the system Fr-O-H.
105
3
5
7
pH
Fr = 10−10 , 298.15K, 105 Pa.
Table 30: List of Ga species
FACT
SUPCRT
LLNL
Ga[3+], GaOH[2+],
Ga[3+], GaOH[2+],
Ga(OH)2[+], H2GaO3[- GaO[+], GaO2[-],
],Ga[2+], GaO3[3-], HGaO2(aq)
HGaO2[2-], Ga(s),
Ga2O3(s), Ga(OH)3(s)
106
JNC-TDB
Ga (FACT/FACTSAGE)
Ga (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
Ga[3+] GaOH[2+]
0.8
Ga2O3(s) H GaO [-]
2
3
0.8
GaO3[3-]
Ga(OH)2[+]
0.6
0.6
Ga[3+]
GaOH[2+]
0.4
Eh(V)
Eh(V)
0.4
HGaO2[2-]
0.2
GaO[+]
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
HGaO2(aq)
0.2
GaO2[-]
-0.8
1
3
5
7
pH
9
11
13
1
Ga (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Ga (JNC-TDB/GWB)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.2
Eh(V)
1.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 50: Eh-pH diagrams of the system Ga-O-H.
107
3
5
7
pH
Ga = 10−10 , 298.15K, 105 Pa.
Table 31: List of Gd species
FACT
Gd[3+], Gd(s),
Gd(s2), Gd2O3(s)
SUPCRT
LLNL
Gd[3+], Gd[4+],
Gd[2+], GdOH[2+],
GdO[+], GdO2H(aq),
GdO2[-]
108
JNC-TDB
Gd (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
Gd (FACT/FACTSAGE)
1.2
Gd2O3(s)
Gd[3+]
GdOH[2+]
Gd[3+]
GdO[+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
GdO2H(aq)
GdO2[-]
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
5
7
pH
9
11
13
9
11
13
Gd (JNC-TDB/GWB)
1.2
Eh(V)
Eh(V)
Gd (LLNL/GWB)
3
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
-0.8
1
3
5
7
pH
9
11
13
1
Figure 51: Eh-pH diagrams of the system Gd-O-H.
109
3
5
7
pH
Gd = 10−10 , 298.15K, 105 Pa.
Table 32: List of Ge species
FACT
SUPCRT
LLNL
HGeO3[-], Ge(s),
GeO(s), GeO(s2),
GeO2(s), GeO2(s2)
110
JNC-TDB
Ge (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
Ge (FACT/FACTSAGE)
1.2
HGeO3[-]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
Ge(s)
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Ge (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Ge (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
NO DATA
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 52: Eh-pH diagrams of the system Ge-O-H.
111
3
5
7
pH
Ge = 10−10 , 298.15K, 105 Pa.
Table 33: List of Hf species
FACT
Hf(s), Hf(s2),
HfO2(s), HfO2(s2)
SUPCRT
LLNL
Hf[4+], HfOH[3+],
HfO[2+], HHfO2[+],
HfO2(aq), HHfO3[-]
112
JNC-TDB
Hf (FACT/FACTSAGE)
Hf (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
Hf[4+]
HfOH[+3]
HfO[2+]
0.4
Eh(V)
Eh(V)
0.4
NO AQUEOUS SPECIES DATA
0.2
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
HfO2(aq)
HHfO3[-]
-0.8
1
3
5
7
pH
9
11
13
1
Hf (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Hf (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
HHfO2[-]
NO DATA
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 53: Eh-pH diagrams of the system Hf-O-H.
113
3
5
7
pH
Hf = 10−10 , 298.15K, 105 Pa.
114
Table 34: List of Hg species
FACT
Hg[2+], Hg2[2+],
HgOH[+], HHgO2[-],
Hg(OH)2, Hg(aq),
HgO(s)
SUPCRT
Hg[2+], Hg2[2+],
HgOH[+], HHgO2[-],
HgO(aq),
Hg(Quicksilver)
LLNL
Hg[2+], Hg2[2+],
Quicksilver
HATCHES
Hg[2+],
Hg(OH)2(aq),
Hg(OH)3[-],
Hg2OH[3+],
Hg3(OH)3[3+],
HgOH[+], HgO,
Quicksilver
115
JNC-TDB
Hg (FACT/FACTSAGE)
Hg (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
Hg[2+]
Hg[2+]
0.8
0.8
0.6
0.6
Hg(OH)2(aq)
HgO(aq)
0.4
Eh(V)
Eh(V)
0.4
Hg2[2+]
0.2
0.2
Hg(s)
0.0
0.0
Hg(aq)
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Hg (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Hg (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
Hg[2+]
0.8
0.8
0.6
0.6
Hg2[2+]
0.4
Eh(V)
Eh(V)
0.4
0.2
0.0
0.2
NO DATA
0.0
Quicksilver
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 54: Eh-pH diagrams of the system Hg-O-H (1).
116
3
5
7
pH
Hg = 10−10 , 298.15K, 105 Pa.
1.2
Hg (HATCHES/FLASK-AQ)
1.0
0.8
Hg[2+]
0.6
Hg(OH)2(aq)
Eh(V)
0.4
0.2
Quicksilver
0.0
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 55: Eh-pH diagrams of the system Hg-O-H (2).
117
Hg = 10−10 , 298.15K, 105 Pa.
Table 35: List of Ho species
FACT
Ho[3+], Ho(s) ,
Ho(s2), Ho2O3(s),
Ho2O3(s2)
SUPCRT
LLNL
Ho[3+], Ho[4+],
Ho[2+], HoOH[2+],
HoO[+], HoO2H(aq),
HoO2[-]
118
JNC-TDB
Ho (FACT/FACTSAGE)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Ho[3+]
Eh(V)
Eh(V)
Ho (SUPCRT/FLASK-AQ)
1.2
0.2
Ho[3+]
HoOH[2+]
0.2
HoO[+]
Ho2O3(s)
0.0
HoO2H(aq)
0.0
Ho2[-]
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
5
7
pH
9
11
13
9
11
13
Ho (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Ho (LLNL/GWB)
3
NO DATA
0.2
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
-0.8
1
3
5
7
pH
9
11
13
1
Figure 56: Eh-pH diagrams of the system Ho-O-H.
119
3
5
7
pH
Ho = 10−10 , 298.15K, 105 Pa.
120
Table 36: List of I species
FACT
SUPCRT
LLNL
I[-], I3[-], IO[-], I[-], I3[-], IO[-], I[-]
IO3[-], HIO(aq),
IO3[-], HIO(aq),
HIO3(aq), I2 (aq),
HIO3(aq), IO4[-]
H2OI[+], I2OH[-],
I2(s)
JNC-TDB
I[-], IO3[-],
HIO3(aq), I3[-],
IO[-], IO4[-],
I2O[2-], HIO(aq),
I2OH[-],I2(aq),
HI(aq), H2OI[-],
I2(s), I2(c), I(g),
I2(g), HI(g)
HATCHES
I[-], IO3[-],
H2IO[+], HI(aq),
HIO(aq), HIO3(aq),
I2(aq), I2O[2-],
I2OH[-], I3[-],
IO[-], IO4[-], I2
Remarks
JNC-TDB: I2(s) is originally given as I2 in the database file, but its detailed
description is not given. Then (s) is appended to I2 to avoid confusion with
I2(c).
121
I (FACT/FACTSAGE)
1.2
1.0
I (SUPCRT/FLASK-AQ)
1.2
HIO3(aq)
HIO3(aq)
H2OI[+]
1.0
I2OH[-]
IO3[-]
0.6
0.6
0.4
0.4
I[-]
0.2
IO3[-]
0.8
Eh(V)
Eh(V)
0.8
IO4[-]
HIO(aq)
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
I[-]
0.2
-0.8
1
3
5
7
pH
9
11
13
1
I (LLNL/GWB)
3
5
7
pH
9
11
13
I (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
HIO3(aq)
HIO(aq)
IO4[-]
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
I2(aq)
I[-]
0.2
IO3[-]
I[-]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
I2OH[-]
-0.8
1
3
5
7
pH
9
11
13
1
Figure 57: Eh-pH diagrams of the system I-O-H (1).
122
3
5
7
pH
9
11
I = 10−10 , 298.15K, 105 Pa.
13
1.2
1.0
I (HATCHES/FLASK-AQ)
HIO3(aq)
HIO(aq)
H2IO[+]
IO4[-]
I2OH[-]
0.8
IO3[-]
0.6
Eh(V)
0.4
0.2
I[-]
0.0
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 58: Eh-pH diagrams of the system I-O-H (2).
123
I = 10−10 , 298.15K, 105 Pa.
Table 37: List of In species
FACT
In[3+], InOH[2+],
In(OH)2[+], In[+],
In[2+], In(s),
In2O3(s), In2O3(s2)
SUPCRT
LLNL
In[3+], InOH[2+],
InO[+], HInO2(aq),
InO2[-]
124
JNC-TDB
In (FACT/FACTSAGE)
In (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
In[3+]
0.4
Eh(V)
Eh(V)
0.4
InOH[2+]
0.2
InO[+]
0.2
HInO2(aq)
In2O3(s)
In(OH)2[+]
0.0
0.0
-0.2
-0.2
-0.4
-0.4
In[+]
-0.6
1
3
-0.8
5
7
pH
9
11
13
1
In (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
In (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
InO2[-]
-0.6
In(s)
-0.8
In[3+]
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 59: Eh-pH diagrams of the system In-O-H.
125
3
5
7
pH
In = 10−10 , 298.15K, 105 Pa.
126
Table 38: List of K species
FACT
K[+], K(s), KH(s),
KO2(s), K2O(s),
K2O2(s), KOH(s),
KOH(s2)
SUPCRT
K[+], KOH(aq), K2O
(Potassium-oxide)
LLNL
K[+], KOH(aq)
HATCHES
K[+], KOH
127
JNC-TDB
K[+], K(c), K(g)
K (FACT/FACTSAGE)
K (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
KO2(s)
1.0
K[+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
K (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
K (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
K[+]
K[+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
K[+]
-0.8
1
3
5
7
pH
9
11
13
1
Figure 60: Eh-pH diagrams of the system K-O-H (1).
128
3
5
7
pH
K = 10−10 , 298.15K, 105 Pa.
1.2
K (HATCHES/FLASK-AQ)
1.0
0.8
0.6
Eh(V)
0.4
K[+]
0.2
0.0
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 61: Eh-pH diagrams of the system K-O-H (2).
129
K = 10−10 , 298.15K, 105 Pa.
130
Table 39: List of La species
FACT
La[3+], La(s),
La(s2), La(s3),
LaH2(s), La2O3(s)
SUPCRT
LLNL
La[3+], La[2+],
LaOH[2+], LaO[+],
LaO2H(aq), LaO2[-]
HATCHES
La[3+], La2OH[5+],
La5(OH)9[6+],
LaOH[2+], La(OH)3
131
JNC-TDB
La (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
La (FACT/FACTSAGE)
1.2
La[3+]
0.2
0.0
La[3+]
0.2
LaOH[2+]
0.0
LaO[+]
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
LaO2H(aq)
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
La (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
La (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
LaO2[-]
NO DATA
0.2
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
-0.8
1
3
5
7
pH
9
11
13
1
Figure 62: Eh-pH diagrams of the system La-O-H (1).
132
3
5
7
pH
La = 10−10 , 298.15K, 105 Pa.
La (HATCHES/FLASK-AQ)
1.2
1.0
0.8
0.6
Eh(V)
0.4
La[3+]
0.2
LaOH[2+]
0.0
La(OH)3(s)
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 63: Eh-pH diagrams of the system La-O-H (2).
133
La = 10−10 , 298.15K, 105 Pa.
134
Table 40: List of Li species
FACT
Li[+], LiOH(aq),
Li(s), LiH(s),
Li2O(s), Li2O2(s),
LiOH(s)
SUPCRT
Li[+], LiOH(aq)
LLNL
Li[+], LiOH(aq)
HATCHES
Li[+]
135
JNC-TDB
Li[+]
Li (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Li[+]
0.2
Eh(V)
Eh(V)
Li (FACT/FACTSAGE)
1.2
LiOH(aq)
Li[+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Li (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Li (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
LiOH(aq)
Li[+]
0.0
0.2
Li[+]
0.0
LiOH(aq)
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 64: Eh-pH diagrams of the system Li-O-H (1).
136
3
5
7
pH
Li = 10−10 , 298.15K, 105 Pa.
Li (HACHES/FLASK-AQ)
1.2
1.0
0.8
0.6
Eh(V)
0.4
0.2
Li[+]
0.0
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 65: Eh-pH diagrams of the system Li-O-H (2).
137
Li = 10−10 , 298.15K, 105 Pa.
Table 41: List of Lu species
FACT
Lu[3+], Lu(s),
Lu2O3(s)
SUPCRT
LLNL
Lu[3+], Lu[4+],
LuOH[2+], LuO[+],
LuO2H(aq), LuO2[-]
138
JNC-TDB
Lu (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
Lu (FACT/FACTSAGE)
1.2
Lu2O3(s)
Lu[3+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
LuOH[2+]
LuO[+]
LuO2[-]
-0.8
1
3
5
7
pH
9
11
13
1
Lu (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Lu (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Lu[3+]
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 66: Eh-pH diagrams of the system Lu-O-H.
139
3
5
7
pH
Lu = 10−10 , 298.15K, 105 Pa.
140
Table 42: List of Mg species
FACT
Mg[2+], MgOH[+],
Mg(s), MgH2(s),
MgO(s), Mg(OH)2(s)
SUPCRT
Mg[2+], MgOH[+],
MgO(Periclase),
Mg(OH)2(Brucite)
LLNL
Mg[2+], Mg2OH[3+],
Mg4(OH)4[4+],
MgOH[+],
Brucite
HATCHES
Mg[2+], MgOH[+],
Mg(OH)2
141
JNC-TDB
Mg[2+], MgOH[+],
Periclase
Mg (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Mg[2+]
0.2
Eh(V)
Eh(V)
Mg (FACT/FACTSAGE)
1.2
MgOH[+]
0.0
Mg[2+]
0.2
0.0
MgOH[+]
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
5
7
pH
9
11
13
Mg (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Mg[2+]
MgOH[+]
Eh(V)
Eh(V)
Mg (LLNL/GWB)
3
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Mg[2+]
MgOH[+]
-0.8
1
3
5
7
pH
9
11
13
1
Figure 67: Eh-pH diagrams of the system Mg-O-H (1).
142
3
5
7
pH
9
11
Mg = 10−10 , 298.15K, 105 Pa.
13
Mg (HATCHES/FLASK-AQ)
1.2
1.0
0.8
0.6
Eh(V)
0.4
Mg[2+]
0.2
0.0
MgOH[+]
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 68: Eh-pH diagrams of the system Mg-O-H (2).
143
Mg = 10−10 , 298.15K, 105 Pa.
144
Table 43: List of Mn species
FACT
Mn[2+], Mn[3+],
MnO4[2-], MnO4[-],
MnOH[+], Mn(OH)3[], Mn(s), Mn(s2),
Mn(s3), Mn(s4),
MnO2(s), Mn2O3(s),
Mn3O4(s), Mn3O4(s2),
MnO(s)
SUPCRT
Mn[2+], Mn[3+],
MnO4[2-], MnO4[-],
MnOH[+], HMnO2[-],
MnO(aq), MnO2[2-],
MnO(Manganosite)
LLNL
Mn[2+], MnO4[-],
MnO4[2-],
Mn(OH)2(aq),
Mn(OH)3[-],
Mn(OH)4[2-],
Mn2(OH)3[+],
Mn2OH[3+], MnOH[+],
Birnessite,
Bixbyite,
Hausmannite,
Manganite,
Manganosite,
Mn(OH)2(am),
Mn(OH)3(c),
Pyrolusite,
Todorokite
HATCHES
Mn[2+], Mn[3+],
MnO4[2-],
Mn(OH)2(aq),
Mn(OH)3[-],
Mn(OH)4[2-],
Mn2(OH)3[+],
Mn2OH[3+], MnO4[-],
MnOH[+], MnOH[2+],
Birnessite,
Bixbyite,
Hausmannite,
Manganite,
Manganosite,
Mn(OH)2, Mn(OH)3,
Mn(OH)3(c), Mn3O4,
MnOOH, Pyrolusite,
Todorokite
145
JNC-TDB
Mn[2+], Mn[3+],
MnO4[2-], MnO4[-],
MnOH[+],
Mn(OH)3[-],
Birnesite,
Manganite,
Pyrolusite
Mn (FACT/FACTSAGE)
Mn (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
MnO4[-]
MnO4[-]
0.8
0.8
0.6
0.6
MnO2(s)
MnO4[2-]
MnO4[2-]
0.4
Mn2O3(s)
Mn[2+]
0.2
Eh(V)
Eh(V)
0.4
Mn3O4(s)
0.0
Mn[2+]
0.2
MnOH[+]
MnO(aq)
0.0
HMnO2[-]
-0.2
-0.2
MnOH[+]
MnO2[2-]
-0.4
-0.4
Mn(OH)3[-]
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Mn (LLNL/GWB)
3
5
7
pH
9
11
13
Mn (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
MnO4[-]
MnO4[-]
0.8
0.8
0.6
Pyrolusite
0.6
Pyrolusite
MnO4[2-]
MnO4[2-]
0.4
Bixbyite
Mn[2+]
0.2
Eh(V)
Eh(V)
0.4
Hausmannite
0.0
Mn[2+]
0.2
Manganite
0.0
MnOH[+]
-0.2
-0.2
MnOH[+]
Mn(OH)2(aq)
-0.4
-0.4
Mn(OH)3[-]
-0.6
-0.8
MnOH3[-]
-0.6
-0.8
1
3
5
7
pH
9
11
13
1
Figure 69: Eh-pH diagrams of the system Mn-O-H (1).
146
3
5
7
pH
9
11
Mn = 10−10 , 298.15K, 105 Pa.
13
1.2
Mn (HATCHES/FLASK-AQ)
1.0
MnO4[-]
0.8
0.6
MnO4[2-]
Pyrolusite
Eh(V)
0.4
Mn[2+]
Bixbyite
0.2
Mn3O4(s)
0.0
MnOH[+]
Mn(OH)2(aq)
-0.2
Mn(OH)3[-]
-0.4
Mn(OH)4[2-]
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 70: Eh-pH diagrams of the system Mn-O-H (2).
147
Mn = 10−10 , 298.15K, 105 Pa.
148
Table 44: List of Mo species
FACT
MoO4[2-], Mo(s),
MoO2(s), MoO3(s)
SUPCRT
LLNL
MoO4[2-], HMoO4[-]
HATCHES
MoO4[2-], Mo[3+],
MoO2[+], H2MoO4(aq),
HMoO4[-],
Mo7O21(OH)3[3-],
Mo7O22(OH)2[4-],
Mo7O23OH[5-],
Mo7O24[6-], MoO[3+],
MoO2[2+],
MoO2OH[+], H2MoO4,
Mo, MoO2, MoO3
149
JNC-TDB
Mo (FACT/FACTSAGE)
Mo (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
MoO3(s)
MoO4[2-]
0.2
0.0
MoO4[2-]
0.0
MoO2(s)
-0.2
-0.2
-0.4
-0.4
Mo(s)
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Mo (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Mo (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
HMoO4[-]
0.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
-0.8
1
3
5
7
pH
9
11
13
1
Figure 71: Eh-pH diagrams of the system Mo-O-H (1).
150
3
5
7
pH
Mo = 10−10 , 298.15K, 105 Pa.
1.2
Mo (HATCHES/FLASK-AQ)
MoO2OH[+]
1.0
H2MoO4(aq)
0.8
0.6
Eh(V)
0.4
MoO2[+]
0.2
MoO4[2-]
0.0
-0.2
Mo[3+]
-0.4
-0.6
MoO2(s)
Mo(s)
-0.8
1
3
5
7
pH
9
11
13
Figure 72: Eh-pH diagrams of the system Mo-O-H (2).
151
Mo = 10−10 , 298.15K, 105 Pa.
152
Table 45: List of N species
FACT
N2(aq), NH3(aq),
NH4[+], N2H5[+],
ONO[-], N2O2[2-],
NO3[-], HONO(aq),
N3[-], N2H4(aq),
HN3(aq), NH4N3(s),
N2O4(s), N2O5(s),
NH4NO3(s)
SUPCRT
N2(aq), NH3(aq),
NH4[+], N2H5[+],
NO2[-], N2O2[2-],
NO3[-], HNO2(aq),
HNO3(aq),
H2N2O2(aq), HN2O2[-],
N2H6[2+]
LLNL
NO3[-], N2(aq),
NH4[+],
NO2[-], HNO2(aq),
NH3(aq), N2(g)
HATCHES
NO3[-], N2(aq),
NH4[+], NO2[-],
HNO3(aq), NH3(aq),
NH4NO3(aq), NH4OH(aq)
153
JNC-TDB
NO3[-], NH3(aq),
NH4[+], NO2[-],
N2(aq), N(g),
N2(g), NH3(g)
N (FACT/FACTSAGE)
N (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
NO3[-]
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
0.8
0.2
N2(aq)
0.0
NO3[-]
N2(aq)
0.2
0.0
NH4[+]
NH4[+]
-0.2
-0.2
-0.4
-0.4
NH3(aq)
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
N (LLNL/GWB)
3
5
7
pH
9
11
13
N (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
NO3[-]
0.8
0.6
0.6
0.4
0.4
N2(aq)
0.2
NO3[-]
0.8
Eh(V)
Eh(V)
NH3(aq)
-0.6
0.0
N2(aq)
0.2
0.0
NH4[+]
NH4[+]
-0.2
-0.2
-0.4
-0.4
NH3
-0.6
NH3(aq)
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 73: Eh-pH diagrams of the system N-O-H (1).
154
3
5
7
pH
9
11
N = 10−10 , 298.15K, 105 Pa.
13
1.2
N (HATCHES/FLASK-AQ)
1.0
NO3[-]
0.8
0.6
Eh(V)
0.4
0.2
N2(aq)
0.0
NH4[+]
-0.2
-0.4
NH4OH(aq)
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 74: Eh-pH diagrams of the system N-O-H (2).
155
N = 10−10 , 298.15K, 105 Pa.
156
Table 46: List of Na species
FACT
Na[+], Na(s),
NaH(s), NaO2(s),
Na2O(s2), Na2O(s3),
Na2O2(s), Na2O2(s2),
NaOH(s), NaOH(s2),
Na2O(s)
SUPCRT
Na[+], NaOH(aq),
Na2O(Sodium-oxide)
LLNL
Na[+], NaOH(aq)
HATCHES
Na[+]
157
JNC-TDB
Na+, Na(c), Na(g)
Na (FACT/FACTSAGE)
Na (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
NaO2(s)
Na[+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Na (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Na (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Na[+]
0.2
Na[+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Na[+]
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 75: Eh-pH diagrams of the system Na-O-H (1).
158
3
5
7
pH
Na = 10−10 , 298.15K, 105 Pa.
1.2
Na (HATCHES/FLASK-AQ)
1.0
0.8
0.6
Eh(V)
0.4
Na[+]
0.2
0.0
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 76: Eh-pH diagrams of the system Na-O-H (2).
159
Na = 10−10 , 298.15K, 105 Pa.
160
Table 47: List of Nb species
FACT
NbO3[-],
Nb(OH)5(aq),
Nb(OH)4[+], Nb(s),
NbO(s), NbO2(s),
NbO2(s2), NbO2(s3),
Nb2O5(s)
SUPCRT
LLNL
NbO3[-], HNbO3(aq)
JNC-TDB
Nb(OH)5(aq),
Nb(OH)6[-], Nb2O5(s)
HATCHES
Nb(OH)5(aq),
Nb(OH)4[+],
Nb(OH)6[-],
Nb2O5(act)
161
Nb (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Nb(OH)5(aq)
Eh(V)
Eh(V)
Nb (FACT/FACTSAGE)
1.2
NbO3[-]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
HNbO3(aq)
NbO3[-]
-0.6
NbO2(s)
NbO(s)
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
5
7
pH
9
11
13
Nb (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Nb (LLNL/GWB)
3
NO DATA
0.2
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Nb(OH)5(aq)
Nb(OH)6[-]
-0.8
1
3
5
7
pH
9
11
13
1
Figure 77: Eh-pH diagrams of the system Nb-O-H (1).
162
3
5
7
pH
9
11
Nb = 10−10 , 298.15K, 105 Pa.
13
1.2
Nb (HATCHES/FLASK-AQ)
1.0
0.8
0.6
Eh(V)
0.4
Nb(OH)5(aq)
0.2
0.0
Nb(OH)6[-]
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 78: Eh-pH diagrams of the system Nb-O-H (2).
163
Nb = 10−10 , 298.15K, 105 Pa.
164
Table 48: List of Nd species
FACT
Nd[3+], Nd(s),
Nd(s2), NdH2(s),
Nd2O3(s), Nd2O3(s2)
SUPCRT
LLNL
JNC-TDB
Nd[3+]
Nd[3+], Nd[4+],
Nd[2+], NdOH[2+],
NdO[+], NdO2H(aq),
NdO2[-]
HATCHES
Nd[3+], Nd(OH)2[+],
Nd(OH)3(aq),
NdOH[2+], Nd(OH)3
165
Nd (FACT/FACTSAGE)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
Nd[3+]
0.2
Nd2O3(s)
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NdOH[2+]
NdO[+]
NdO2H(aq)
NdO2[-]
-0.8
1
3
5
7
pH
9
11
13
1
Nd (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Nd (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Nd[3+]
0.4
Eh(V)
0.4
Eh(V)
Nd (SUPCRT/FLASK-AQ)
1.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Nd[3+]
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 79: Eh-pH diagrams of the system Nd-O-H (1).
166
3
5
7
pH
Nd = 10−10 , 298.15K, 105 Pa.
Nd (HATCHES/FLASK-AQ)
1.2
1.0
0.8
0.6
Nd[3+]
Eh(V)
0.4
0.2
Nd(OH)2[+]
0.0
Nd(OH)3(aq)
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 80: Eh-pH diagrams of the system Nd-O-H (2).
167
Nd = 10−10 , 298.15K, 105 Pa.
168
Table 49: List of Ni species
FACT
Ni[2+], NiOH[+],
HNiO2[-], Ni2H(s),
NiOOH(s),
Ni(OH)2(s),
NiO2(H2O)(s),
Ni(s), NiO(s)
SUPCRT
Ni[2+], NiOH[+],
HNiO2[-], NiO(aq),
NiO2[2-],
Ni(Nickel),
NiO(Bunsenite)
LLNL
Ni[2+], Ni(OH)2,
Ni(OH)3[-],
Ni(OH)4[2-],
Ni2OH[3+],
Ni4(OH)4[4+],
NiOH[+],
Ni(OH)2(s), NiO(s)
HATCHES
Ni[2+], Ni(OH)[+],
Ni(OH)2(aq),
Ni(OH)3[-],
Ni2(OH)[3+],
Ni4(OH)4[4+],
Ni(OH)2, NiO
169
JNC-TDB
Ni[2+],
Ni(OH)2(aq),
Ni(OH)3[-],
NiOH[+],
Ni2(OH)[+],
Ni4(OH)[+],
Ni(OH)2(s), NiO(c)
Ni (FACT/FACTSAGE)
Ni (SUPCRT/FLASK-AQ)
1.2
1.2
NiO2(H2O)(s)
1.0
1.0
NiOOH(s)
0.8
0.8
0.6
0.6
NiOH[+]
HNiO2[-]
Ni[2+]
0.2
0.4
Eh(V)
Eh(V)
0.4
Ni[2+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
HNiO2[-]
NiO2[2-]
-0.6
-0.6
Ni(s)
Ni2H(s)
Ni(s)
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Ni[2+]
0.2
5
7
pH
9
11
13
Ni (JNC-TDB/GWB)
1.2
Eh(V)
Eh(V)
Ni (LLNL/GWB)
3
NiOH[+]
Ni(OH)2(aq)
0.0
Ni[2+]
0.2
Ni(OH)3[-]
Ni(OH)2(aq)
0.0
Ni(OH)3[-]
Ni(OH)4[2-]
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 81: Eh-pH diagrams of the system Ni-O-H (1).
170
3
5
7
pH
9
11
Ni = 10−10 , 298.15K, 105 Pa.
13
Ni (HATCHES/FLASK-AQ)
1.2
1.0
0.8
0.6
Eh(V)
0.4
Ni[2+]
0.2
Ni(OH)[+]
0.0
Ni(OH)2(aq)
-0.2
Ni(OH)3[-]
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 82: Eh-pH diagrams of the system Ni-O-H (2).
171
Ni = 10−10 , 298.15K, 105 Pa.
172
Table 50: List of Np species
FACT
SUPCRT
LLNL
JNC-TDB
Np[4+], Np[3+], NpO Np[4+], Np[3+], NpO
[+],
NpO 2[+]
NpO2
OH(am), NpO2(OH)2[-]
2[2+], (NpO 2)2(OH)2
[2+], (NpO2)3(OH)5
NpO2[2+], N
[+], Np(OH)2[2+],
pOH[3+],
N
Np(OH)3[+], Np(OH)4 p(OH)4(s), NpO2(am),
(aq),
Np(O NpO2OH(am)
H)5[-], NpO2OH(aq),
NpO2OH[+], NpOH[2+],
NpOH[3+], Np(s),
Np(OH)4(s),
Np2O5(s), NpO2(s), N
pO2(OH)(am), NpO2(O
H)2(s)
Np(s), NpO2(s), NpO
3(H 2O)(s)
2
HATCHES
OECD-NEA
OECD-NEA update
Np[4+], Np[3+], NpO
2[+], NpO 2[2+], Np
(OH)2[+], Np(OH)3(a
q), Np(OH)4(aq), Np
(OH)4[-], Np2(OH)2[4
+], NpO22OH2[2+], Np
O23OH5[+], NpO2OH(a
q), NpO2OH[+], NpO2
OH2[-], NpOH[2+], N
pOH[3+], Np, Np(OH)
3, Np(OH) 4, Np 2O5, N
pO2, NpO2(am), NpO2
(OH)2, NpO2OH, NpO2O
H(am,aged), NpO2OH
(am,fresH), NpO3*H2
O(cr)
Np[4+], Np[3+], NpO
2[+], NpO 2[2+], NpO
H[2+], NpOH[3+], N
pO2OH(aq), NpO2OH
[+], NpO2(OH)2[-],
Np(OH)4(aq), (NpO2)2
(OH)2[2+], (NpO2)3(O
H)5[+], Np(c), NpO2
(am_hyd), NpO2(c),
Np2O5(c), NpO2OH(am_
aged), NpO2OH(am_fr
esh), NpO2(OH)2(c),
NpO3H2O(c)
Np[4+], Np[3+], NpO
2[+], NpO 2[2+], NpO
H[2+], NpOH[3+], N
p(OH)2[2+], NpO2OH
(aq), NpO2OH[+], Np
O2(OH)2[-], Np(OH)4
(aq), (NpO2)2(OH)2[2
+], (NpO2)3(OH)5[+],
Np(cr), NpO2(cr), N
p2O5(cr), NpO2(OH)2
(cr), NpO3H2O(cr)
173
Np (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Np (FACT/FACTSAGE)
1.2
NO AQUEOUS SPECIES DATA
0.2
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Np (LLNL/GWB)
5
7
pH
9
11
13
1.2
NpO2OH[+] (NpO2)3(OH)5[+]
NpO2(OH)2(s)
1.0
1.0
NpO2[+]
0.8
3
Np (JNC-TDB/GWB)
1.2
0.8
NpO2OH(aq)
0.6
NpO2[+]
0.6
0.4
NpO2OH(aq)
0.4
Np[4+]
Eh(V)
Eh(V)
NO DATA
0.2
0.0
Np[4+]
0.2
NpOH[3+]
NpO2OH2[-]
0.0
NpO2(s)
-0.2
-0.2
Np(OH)5[-]
-0.4
-0.4
-0.6
NP(OH)4(aq)
Np[3+]
Np[3+]
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 83: Eh-pH diagrams of the system Np-O-H (1).
174
3
5
7
pH
9
11
Np = 10−10 , 298.15K, 105 Pa.
13
Np (OECD-NEA/FLASK-AQ)
1.2
Np (HATCHES/FLASK-AQ)
NpO2[2+]
1.2
1.0
Np[4+]
NpO2[+]
NpO2OH(aq)
NpO2(OH)2[-]
0.6
NpO2[+]
0.4
NpO2OH(aq)
NpOH[3+]
NpO2OH2[-]
0.2
Np[3+]
Eh(V)
Eh(V)
NpO2(OH)2(c)
0.8
0.4
0.0
NpO2OH[+]
1.0
NpO2(OH)2(s)
0.8
0.6
NpO2[2+]
NpO2OH[+]
Np[4+]
NpO2(c)
0.2
0.0
-0.2
-0.2
NpO2(s)
Np[3+]
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
9
pH
11
13
1
3
5
7
pH
9
11
Np (OECD-NEA update/FLASK-AQ)
1.2
NpO2OH[+]
NpO2[2+]
1.0
NpO2(OH)2(cr)
0.8
NpO2[+]
0.6
Eh(V)
0.4
NpO2OH(aq)
NpOH[3+]
NpO2(OH)[-]
Np(OH)2[2+]
0.2
NpO2(cr)
0.0
-0.2
-0.4
Np[3+]
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 84: Eh-pH diagrams of the system Np-O-H (2).
175
Np = 10−10 , 298.15K, 105 Pa.
13
Table 51: List of Os species
FACT
SUPCRT
LLNL
OsO4(aq), HOsO5[-],
H2OsO5[-], Os(s),
OsO2(s), OsO4(s),
OsO4(s2), Os(OH)4(s)
176
JNC-TDB
Os (FACT/FACTSAGE)
Os (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
OsO4(aq)
0.6
0.6
0.4
HOsO5[-]
0.2
OsO2(s)
Eh(V)
Eh(V)
0.4
0.0
NO DATA
0.2
0.0
Os(s)
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
5
7
pH
9
11
13
9
11
13
Os (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Os (LLNL/GWB)
3
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 85: Eh-pH diagrams of the system Os-O-H.
177
3
5
7
pH
Os = 10−10 , 298.15K, 105 Pa.
178
Table 52: List of P species
FACT
SUPCRT
LLNL
PO4[3-], P2O7[4-],
HPO3[2-], H2PO3[-],
HPO4[2-], H2PO4[-],
H3PO4(aq), HP2O7[3], H2P2O7[2-],
H3P2O7[-],
H4P2O7(aq), PH3(aq),
PH4[+], P(s),
P(s2), P(s3),
P(s4), (P2O5)2(s),
H3PO4(s),
(H3PO4)2(H2O)(s)
PO4[3-], P2O7[4-],
HPO3[2-], HPO4[2-],
H2PO4[-], H3PO4(aq),
HP2O7[3-], H3P2O7[-],
H4P2O7(aq),H3PO2(aq),
H2PO2[-], H3PO3(aq),
H2P2O7[2-], H2PO3[-]
HPO4[2-], H2P2O7[2-],
H2PO4[-], H3P2O7[-]
H3PO4(aq),
H4P2O7(aq),
HP2O7[3-], P2O7[4-],
PO4[3-]
HATCHES
PO4[3-], H2PO4[-],
HPO4[2-], H2P2O7[2], H3P2O7[-],
H3PO4(aq),
H4P2O7(aq), HP2O7[3], P2O7[3-]
179
JNC-TDB
PO4[3-], P2O7[4-],
HPO4[2-], H2PO4[-],
H3PO4(aq), HP2O7[3], H2P2O7[2-],
H3P2O7[-],
H4P2O7(am), P(am)
P(c), P(g), P2(g),
P4(g)
P (FACT/FACTSAGE)
P (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
H3PO4(aq)
H4P2O7(aq)
0.4
0.2
Eh(V)
Eh(V)
0.4
H2PO4[-]
HPO4[2-]
0.2
HPO4[2-]
PO4[3-]
0.0
0.0
-0.2
-0.2
H2PO3[-]
-0.4
-0.6
-0.4
PO4[3-]
H3PO3(aq)
H2PO3[-]
-0.6
PH3(aq)
H3PO2(aq)
HPO3[2-]
-0.8
1
3
5
7
pH
9
11
13
1
P (LLNL/GWB)
HPO3[2-]
H2PO2[-]
-0.8
3
5
7
pH
9
11
13
P (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
H3PO4(aq)
0.4
H2PO4[-]
Eh(V)
Eh(V)
0.4
HPO4[2-]
0.2
0.2 H3PO4(aq)
H2PO4[-]
HPO4[2-]
PO4[3-]
PO4[3-]
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
P(s)
1
3
5
7
pH
9
11
13
1
Figure 86: Eh-pH diagrams of the system P-O-H (1).
180
3
5
7
pH
9
11
P = 10−10 , 298.15K, 105 Pa.
13
P (HATCHES/FLASK-AQ)
1.2
1.0
0.8
0.6
H3PO4(aq)
0.4
Eh(V)
H2PO4[-]
0.2
HPO4[2-]
PO4[3-]
0.0
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 87: Eh-pH diagrams of the system P-O-H (2).
181
P = 10−10 , 298.15K, 105 Pa.
182
Table 53: List of Pa species
FACT
SUPCRT
LLNL
JNC-TDB
Pa[4+],
PaO(OH)3(aq)
PaO(OH)2(aq),
PaOOH[2+],
Pa(OH)[3+],
Pa(OH)2[+],
Pa(OH)3[+],
PaO2(s),
Pa2O5(s)
HATCHES
Pa[4+], PaO2[+],
Pa(OH)[3+],
Pa(OH)2[2+],
Pa(OH)3[+],
Pa(OH)4(aq),
PaO(OH)[2+],
PaO2(OH)(aq),
Pa2O5, PaO2
183
Pa (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Pa (FACT/FACTSAGE)
1.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Pa (LLNL/GWB)
3
5
7
pH
9
11
13
Pa (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
PaOOH[2+]
PaO(OH)2(aq)
0.4
Eh(V)
Eh(V)
0.4
NO DATA
0.2
PaO(OH)3(aq)
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
Pa(OH)[3+]
Pa(OH)2[2+]
Pa(OH)3[+]
1
3
5
7
pH
9
11
13
1
Figure 88: Eh-pH diagrams of the system Pa-O-H (1).
184
3
5
7
pH
9
11
Pa = 10−10 , 298.15K, 105 Pa.
13
Pa (HATCHES/FLASK-AQ)
1.2
1.0
0.8
0.6
PaO2[+]
Eh(V)
0.4
0.2
PaO2(OH)(aq)
0.0
-0.2
Pa(OH)[3+]
-0.4
Pa(OH)2[2+]
-0.6
Pa(OH)4(aq)
-0.8
1
3
5
7
pH
9
11
13
Figure 89: Eh-pH diagrams of the system Pa-O-H (2).
185
Pa = 10−10 , 298.15K, 105 Pa.
186
Table 54: List of Pb species
FACT
Pb[2+], PbOH[+],
HPbO2[-],
Pb3(OH)4[2+],
Pb4(OH)4[4+],
Pb6(OH)8[4+],
Pb(s), PbO(s2),
PbO2(s), Pb3O4(s),
Pb(OH)2(s),
(PbO)3(H2O)(s),
PbO(s)
SUPCRT
Pb[2+], PbOH[+],
HPbO2[-], PbO(aq),
PbO(Litharge)
LLNL
Pb[2+]
HATCHES
Pb[2+],
Pb(iv)[4+],
Pb(OH)[+],
Pb(OH)2(aq),
Pb(OH)3[+],
Pb(OH)3[-],
Pb(OH)4(aq),
Pb2(OH)[3+],
Pb3(OH)4[2+],
Pb6(OH)8[4+], Pb,
Pb(OH)2, Pb3O4, PbO,
PbO2
187
JNC-TDB
Pb[2+], PbOH[+],
Pb(OH)2(aq),
Pb(OH)3[-],
Pb2(OH)[+],
Pb4(OH)4[4+],
Pb3(OH)4[2+],
Pb3(OH)5[+]
Pb6(OH)8[4+], Pb(c)
PbO(red),
PbO(yellow)
Pb(OH)2(s),
PbO2(s),
Pb3O4(s)
Pb (FACT/FACTSAGE)
Pb (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
PbO2(s)
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
1.0
Pb[2+]
0.2
Pb[2+]
0.2
PbOH[+]
PbOH[+]
0.0
PbO(aq)
0.0
HPbO2[-]
HPbO2[-]
-0.2
-0.2
-0.4
-0.4
Pb(s)
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Pb (LLNL/GWB)
3
5
7
pH
9
11
13
Pb (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
PbO2(s)
Pb[2+]
0.2
Pb[2+]
0.2
PbOH[+]
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
Pb(OH)2(aq)
Pb(OH)3[-]
Pb(c)
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 90: Eh-pH diagrams of the system Pb-O-H (1).
188
3
5
7
pH
9
11
Pb = 10−10 , 298.15K, 105 Pa.
13
1.2
Pb (HATCHES/FLASK-AQ)
1.0
Pb(OH)4(aq)
0.8
0.6
0.4
Eh(V)
Pb[2+]
0.2
Pb(OH)[+]
0.0
Pb(OH)2(aq)
-0.2
Pb(OH)3[-]
-0.4
-0.6
Pb(s)
-0.8
1
3
5
7
pH
9
11
13
Figure 91: Eh-pH diagrams of the system Pb-O-H (2).
189
Pb = 10−10 , 298.15K, 105 Pa.
Table 55: List of Pd species
FACT
Pd[2+], PdO2(s),
Pd(s), PdO(s)
SUPCRT
LLNL
Pd[2+], PdOH[+],
PdO(aq),
Pd(Palladium),
PdO(s), Pd(OH)2(s)
JNC-TDB
Pd[2+], Pd(c)
190
Pd (FACT/FACTSAGE)
Pd (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
Pd[2+]
PdOH[+]
Pd[2+]
PdO2(s)
0.6
PdO(s)
0.2
0.0
PdO(aq)
0.4
Eh(V)
0.4
Eh(V)
0.6
0.2
0.0
Pd(s)
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Pd(s)
-0.8
1
3
5
7
pH
9
11
13
1
Pd (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Pd (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Pd[2+]
NO DATA
0.2
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Pd(c)
-0.8
1
3
5
7
pH
9
11
13
1
Figure 92: Eh-pH diagrams of the system Pd-O-H.
191
3
5
7
pH
Pd = 10−10 , 298.15K, 105 Pa.
Table 56: List of Pm species
FACT
SUPCRT
LLNL
Pm[4+], Pm[3+],
Pm[2+]
192
JNC-TDB
1.2
Pm (FACT/FACTSAGE)
1.2
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.0
Eh(V)
1.0
NO DATA
0.2
Pm (SUPCRT/FLASK-AQ)
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Pm[3+]
-0.8
1
3
5
7
pH
9
11
13
1
3
5
7
pH
9
11
13
9
11
13
Pm (JNC-TDB/GWB)
Pm (LLNL/GWB)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.2
Eh(V)
1.2
NO DATA
0.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 93: Eh-pH diagrams of the system Pm-O-H.
193
3
5
7
pH
Pm = 10−10 , 298.15K, 105 Pa.
Table 57: List of Po species
FACT
SUPCRT
LLNL
JNC-TDB
Po[4+], Po(OH)4(s)
Po[2+], Po[4+],
Po(OH)2[4+], Po(s)
194
Po (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Po (FACT/FACTSAGE)
1.2
Po(OH)2[4+]
0.2
0.0
0.0
-0.2
-0.2
Po(s)
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
3
5
7
pH
9
11
13
Po (JNC-TDB/GWB)
Po (LLNL/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
NO DATA
0.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Po(OH)4(s)
Po[4+]
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 94: Eh-pH diagrams of the system Po-O-H.
195
3
5
7
pH
9
11
Po = 10−10 , 298.15K, 105 Pa.
13
Table 58: List of Pr species
FACT
Pr[3+], PrOH[2+],
Pr(OH)2[+], Pr(s),
Pr(s2), PrH2(s),
PrO2(s), Pr2O3(s),
Pr6O11(s), Pr7O12(s),
PrO3H3(s)
SUPCRT
LLNL
Pr[3+], PrOH[2+],
PrO[+], Pr[4+],
Pr[2+], PrO2H(aq),
PrO2[-]
196
JNC-TDB
Pr (FACT/FACTSAGE)
Pr (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
PrO2(s)
0.8
0.8
0.6
0.6
0.4
0.4
Pr[3+]
0.2
Eh(V)
Eh(V)
1.0
Pr(OH)2[+]
Pr[3+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
PrOH[2+]
PrO[+]
PrO2H(aq)
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Pr (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Pr (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
PrO2[-]
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 95: Eh-pH diagrams of the system Pr-O-H.
197
3
5
7
pH
Pr = 10−10 , 298.15K, 105 Pa.
Table 59: List of Pt species
FACT
Pt[2+], Pt(s)
SUPCRT
LLNL
Pt[2+], PtOH[+],
PtO(aq),
Pt(Platinum)
198
JNC-TDB
Pt (FACT/FACTSAGE)
Pt (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
Pt[2+]
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
1.0
0.2
PtO(aq)
0.2
Pt(s)
Pt(s)
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
5
7
pH
9
11
13
9
11
13
Pt (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Pt (LLNL/GWB)
3
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 96: Eh-pH diagrams of the system Pt-O-H.
199
3
5
7
pH
Pt = 10−10 , 298.15K, 105 Pa.
200
Table 60: List of Pu species
FACT
SUPCRT
Pu[3+], Pu(s), Pu(s
2), Pu(s3), Pu(s4),
Pu(s5), Pu(s6), PuH
2(s), PuH3(s), PuO 2
(s), Pu2O3(s), Pu5O8
(s)
HATCHES
OECD-NEA
Pu[4+], Pu[3+], PuO Pu[4+], Pu[3+], PuO
2[+], PuO 2[2+], Pu
2[+], PuO 2[2+], PuO
(OH)[2+], Pu(OH)[3 H[2+], PuOH[3+], P
+], Pu(OH)2[+], Pu uO2OH[+], PuO2(OH)2
(aq), (PuO2)2(OH)2[2
(OH)2[2+], Pu(OH)3
(aq), Pu(OH)3[+], P +], Pu(c), PuO1.61(c
u(OH)4(aq), Pu(OH)4 _bcc), PuO2(c), PuO
[-], Pu2(OH)2[4+],
2(hyd_aged), Pu 2O3
Pu2(OH)2[6+], Pu2(OH) (c), PuO2OH(am), Pu
3[5+], Pu 2(OH) 4[4+], (OH)3(c), PuO2(OH)2H
Pu2(OH)5[3+], Pu3(OH) 2O(c)
5[4+], PuO 2(OH) 2[-],
(PuO2)2OH2[2+], (PuO
2)3OH5[+], PuO 2OH(a
q), PuO2OH[+], PuO2
OH2(aq), PuO2OH3[-],
Pu(OH)3, Pu(OH)4, P
u2O3, PuO2(OH)2*H2O
(c), PuO2, PuO2(a),
PuO2(OH)2, PuO2OH, P
u(OH)3(c)
LLNL
JNC-TDB
PuO2[2+], Pu[3+],
Pu[4+], PuO2[+],
(PuO2)2(OH)2[2+],
P
(PuO2)3(OH)5[+],
u(OH)2[2+], Pu(OH)3
[+],
Pu(OH)4(aq), Pu(OH)
PuO2OH
5[-],
(aq), PuO2OH[+],
PuOH[2+], PuOH[3+],
Pu(OH)3(a
q), Pu(OH)3(s),
Pu(OH)4(am), Pu(OH)
4(s), Pu2O3(c,beta),
PuO2(s), PuO2(OH)2
(s),
PuO2(OH)
2(c), PuO 2(c),
PuO2OH(am)
Pu[4+], Pu[3+], Pu
OH[2+], PuOH2[+], P
u(OH)3(aq), PuO2[+],
PuO2OH(aq), PuO2(O
H)2[-], PuO2[2+], P
uO2OH[+], PuO2(OH)2,
PuO2OH3[-], Pu(OH)4
(aq), PuOH[3+], Pu
(OH)3(am), Pu(OH)3
(c), PuO2(am), PuO2
OH(s)
OECD-NEA update
Pu[4+], Pu[3+], Pu
O2[+], PuO2[2+], Pu
OH[2+], PuOH[3+],
Pu(OH)2[2+], Pu(OH)
3[+], PuO 2OH(aq), P
uO2OH[+], PuO2(OH)2
(aq), Pu(OH)4(aq),
(PuO2)2(OH)2[2+], Pu
(cr), PuO1.61(bcc),
PuO2(cr), Pu2O3(cr),
Pu(OH)3(cr), PuO2(O
H)2H2O(cr)
201
Pu (FACT/FACTSAGE)
Pu (SUPCRT/FLASK-AQ)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Pu[3+]
Eh(V)
1.2
Eh(V)
1.2
0.2
PuO2(s)
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Pu (LLNL/GWB)
3
5
7
9
pH
11
13
Pu (JNC-TDB/GWB)
1.2
1.0
NO DATA
1.2
Pu[4+]
PuO2[2+]
PuO2[2+]
PuO2OH[+]
1.0
Pu[4+]
PuO2OH[+]
PuO2(OH)2(s)
0.8
PuO2(OH)2
0.8
PuO2(OH)3[-]
PuO2[+]
0.4
0.4
0.2
Pu[3+]
Eh(V)
0.6
Eh(V)
0.6
Pu[3+]
0.2
PuO2(s)
0.0
0.0
-0.2
-0.2
-0.4
-0.4
PuO2(am)
PuOH[2+]
-0.6
-0.6
Pu(OH)2[+]
PuOH[2+]
-0.8
Pu(OH)3(c)
-0.8
1
3
5
7
pH
9
11
13
1
Figure 97: Eh-pH diagrams of the system Pu-O-H (1).
202
3
5
7
pH
9
11
Pu = 10−10 , 298.15K, 105 Pa.
13
1.2
Pu (OECD-NEA/FLASK-AQ)
Pu (HATCHES/FLASK-AQ)
1.2
PuO2OH[+]
1.0
PuO2[2+]
1.0
PuO2(OH)2(aq)
PuO2[+]
PuO2(OH)3[-]
0.8
0.6
PuO2(OH)2(aq)
PuO2[+]
0.8
0.6
0.4
PuO2(OH)2[-]
PuO2(s)
Eh(V)
Pu[3+]
Eh(V)
0.4
PuO2OH[+]
PuO2[2+]
0.2
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
Pu[3+]
PuO2(c)
-0.6
PuOH[2+]
Pu(OH)[2+]
-0.8
-0.8
1
3
5
7
9
pH
11
13
1
3
5
7
pH
9
11
Pu (OECD-NEA update/FLASK-AQ)
1.2
PuO2[2+]
1.0
PuO2OH[+]
Pu(OH)2[2+]
PuO2(OH)2(aq)
PuO2[+]
0.8
0.6
Eh(V)
0.4
0.2
Pu[3+]
PuO2(cr)
0.0
-0.2
-0.4
-0.6
PuOH[2+]
-0.8
1
3
5
7
pH
9
11
13
Figure 98: Eh-pH diagrams of the system Pu-O-H (2).
203
Pu = 10−10 , 298.15K, 105 Pa.
13
204
Table 61: List of Ra species
FACT
Ra[2+], Ra(s)
SUPCRT
LLNL
Ra[2+]
JNC-TDB
Ra[2+], RaOH[+]
HATCHES
Ra[2+], RaOH[+],
Ra(c)
205
Ra (FACT/FACTSAGE)
Ra (SUPCRT/FLASK-AQ)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.2
Eh(V)
1.2
Ra[2+]
0.2
Ra[2+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Ra (LLNL/GWB)
3
5
7
pH
9
11
13
Ra (JCN-TDB/GWB)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.2
Eh(V)
1.2
Ra[2+]
0.2
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Ra[2+]
RaOH[+]
-0.8
1
3
5
7
pH
9
11
13
1
Figure 99: Eh-pH diagrams of the system Ra-O-H (1).
206
3
5
7
pH
9
11
Ra = 10−10 , 298.15K, 105 Pa.
13
Ra (HATCHES/FLASK-AQ)
1.2
1.0
0.8
0.6
Eh(V)
0.4
Ra[2+]
0.2
0.0
RaOH[+]
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 100: Eh-pH diagrams of the system Ra-O-H (2).
207
Ra = 10−10 , 298.15K, 105 Pa.
Table 62: List of Rb species
FACT
Rb[+], Rb(s),
Rb2O(s), RbOH(s)
SUPCRT
Rb[+], RbOH(aq)
LLNL
Rb[+]
208
JNC-TDB
Rb (FACT/FACTSAGE)
Rb (SUPCRT/FLASK-AQ)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.2
Eh(V)
1.2
Rb[+]
0.2
Rb[+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Rb (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Rb (JNC-TDB/GWB)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.2
Eh(V)
1.2
Rb[+]
0.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 101: Eh-pH diagrams of the system Rb-O-H.
209
3
5
7
pH
Rb = 10−10 , 298.15K, 105 Pa.
Table 63: List of Re species
FACT
ReO4[-], Re[-],
Re[+], Re(s),
ReO2(s), ReO3(s),
Re2O7(s), HReO4(s)
SUPCRT
LLNL
ReO4[-]
210
JNC-TDB
Re (FACT/FACTSAGE)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
ReO4[-]
0.4
Eh(V)
0.4
Eh(V)
Re (SUPCRT/FLASK-AQ)
1.2
0.2
Re[+]
0.0
ReO4[-]
0.2
0.0
-0.2
-0.2
-0.4
-0.4
Re[-]
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
5
7
pH
9
11
13
9
11
13
Re (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Re (LLNL/GWB)
3
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 102: Eh-pH diagrams of the system Re-O-H.
211
3
5
7
pH
Re = 10−10 , 298.15K, 105 Pa.
Table 64: List of Rh species
FACT
RhO(s), RhO2(s),
Rh(s), Rh2O(s),
Rh2O3(s)
SUPCRT
LLNL
Rh[3+], RhOH[+],
RhOH[2+], Rh[2+],
RhO(aq), RhO[+],
Rh(Rhodium),
Rh2O(s), Rh2O3(s)
212
JNC-TDB
Rh (FACT/FACTSAGE)
Rh (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
Rh[3+]
NO AQUEOUS SPECIES DATA
0.2
Rh2O3(s)
Rh[2+]
RhOH[+]
RhO(aq)
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
Rh(s)
-0.8
1
3
5
7
pH
9
11
13
1
Rh (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Rh (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
RhO[+]
0.2
0.0
-0.8
RhOH[2+]
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 103: Eh-pH diagrams of the system Rh-O-H.
213
3
5
7
pH
Rh = 10−10 , 298.15K, 105 Pa.
214
Table 65: List of Ru species
FACT
RuO4[2-], RuO4[-],
RuO4(aq),
Ru(OH)2[2+],
RuO4(s), Ru(s),
RuO2(s)
SUPCRT
RuO4[2-], Ru[3+],
Ru[2+], RuOH[+],
RuOH[2+], RuO(aq),
RuO[+],
Ru(Ruthenium),
RuO2(s)
LLNL
Ru[3+],
Ru(OH)2[2+],
Ru[2+], RuO4(aq),
RuO4[-], RuO4[2-],
H2RuO5(aq),
HRuO5[-],
Ru(OH)2[+],
Ru4(OH)12[4+],
RuOH[2+],
Ru(OH)3*H2O(am),
Ru(c),
RuO2(s),
RuO2*2H2O(am),
RuO4(s), Ru(g),
RuO4(g)
HATCHES
Ru[3+],
Ru(OH)2[2+],
Ru[2+], RuO4[-],
RuO4[2-],
H2RuO5(aq), HRuO5[], Ru(OH)[2+],
Ru(OH)2[+],
Ru4(OH)12[4+],
Ru(c), Ru2O5,
RuO2(s), RuO2*2H2O,
RuO4(s), Ru(OH)3*H2O
215
JNC-TDB
Ru (FACT/FACTSAGE)
Ru (SUPCRT/FLASK-AQ)
1.2
1.2
RuO4(aq)
1.0
1.0
Ru(OH)2[2+]
RuO4[-]
0.8
0.8
0.6
RuO2(s)
Ru[3+]
0.2
0.0
RuO2(s)
RuO[+]
0.4
Eh(V)
0.4
Eh(V)
RuO4[2-]
0.6
RuO4[2-]
0.2
0.0
Ru(s)
Ru(s)
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Ru (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Ru (JNC-TDB/GWB)
1.2
1.2
H2RuO5(aq)
HRuO5[-]
1.0
1.0
Ru(OH)2[2+]
0.8
0.8
RuO4[-]
0.6
0.6
Ru[3+]
0.4
Eh(V)
Eh(V)
RuO4[2-]
RuO2(s)
Ru(OH)2[+]
0.4
0.2
0.0
NO DATA
0.2
0.0
Ru(s)
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 104: Eh-pH diagrams of the system Ru-O-H (1).
216
3
5
7
pH
Ru = 10−10 , 298.15K, 105 Pa.
Ru (HATCHES/FLASK-AQ)
1.2
H2RuO5(aq)
1.0
HRuO5[-]
Ru(OH)2[2+]
RuO4[-]
0.8
0.6
RuO4[2-]
Ru[3+]
RuO2(s)
Ru(OH)2[+]
Eh(V)
0.4
0.2
0.0
Ru(c)
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 105: Eh-pH diagrams of the system Ru-O-H (2).
217
Ru = 10−10 , 298.15K, 105 Pa.
218
Table 66: List of S species
FACT
S[2-], S2[2-],
S3[2-], S4[2-],
S5[2-], HS[-],
H2S(aq), SO2(aq),
SO3[2-], SO4[2-],
S2O3[2-], S2O4[2-],
S2O5[2-], S2O6[2-],
S2O8[2-], S3O6[2-],
S4O6[2-], S5O6[2-],
HSO3[-], HSO4[-],
HS2O4[-], H2S2O4
(aq), S(s), S(s2),
SO3(s)
SUPCRT
LLNL
SO4[2-], HS[-],
S2[2-], S3[2-],
S4[2-], S5[2-],
H2S(aq),
HS[-], H2S(aq),
H2SO4(aq), HSO4[-],
SO2(aq), SO3[2-],
S[2-], S2[2-],
SO4[2-], S2O3[2-],
S3[2-], S4[2-],
S2O4[2-], S2O5[2-],
S5[2-], S6[2-],
S2O6[2-], S2O8[2-],
Sulfur(rhmb),
S3O6[2-], S4O6[2-],
H2S(g), S2(g)
S5O6[2-], HSO3[-],
HSO4[-], HS2O4[-],
H2S2O4 (aq), HSO5[], HS2O3[-],
H2S2O3(aq), S(Sulfur)
HATCHES
SO4[2-], HS[-],
S2[2-], S3[2-],
S4[2-], S5[2-],
SO2(aq), H2S(aq),
H2S2O3(aq),
H2S2O4(aq),
H2SO3(aq), HS2O3[-],
HS2O4[-], HSO3[-],
HSO4[-], S[2-],
S2O3[2-], S2O4[2-],
S2O5[2-], S2O6[2-],
S2O8[2-], S3O6[2-],
S4O6[2-], S5O6[2-],
SO3[2-], S(c),
Sulfur-rhmb
219
JNC-TDB
SO4[2-], S[2-],
SO3[2-], S2O3[2-],
HS[-], H2S(aq),
HSO3[-], HS2O3[-],
H2SO3(aq), HSO4[-],
S(c), S(g), S2(g),
SO2(g), H2S(g)
S (FACT/FACTSAGE)
S (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
HSO4[-]
0.4
0.2
Eh(V)
Eh(V)
0.4
HSO4[-]
SO4[2-]
0.0
SO4[-]
0.2
0.0
H2S(aq)
H2S(aq)
-0.2
-0.2
-0.4
-0.4
HS[-]
HS[-]
-0.6
-0.6
S[2-]
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
S (LLNL/GWB)
5
7
pH
9
11
13
11
13
S (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
HSO4[-]
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
3
SO4[2-]
0.2
HSO4[-]
0.2
0.0
0.0
-0.2
-0.2
SO4[-]
H2S(aq)
-0.4
-0.4
H2S(aq)
HS[-]
-0.6
-0.6
HS[-]
S[2-]
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 106: Eh-pH diagrams of the system S-O-H (1).
220
3
5
7
pH
9
S = 10−10 , 298.15K, 105 Pa.
1.2
S (HATCHES/FLASK-AQ)
1.0
0.8
0.6
HSO4[-]
0.4
Eh(V)
SO4[2-]
0.2
0.0
H2S(aq)
-0.2
-0.4
HS[-]
-0.6
S[2-]
-0.8
1
3
5
7
pH
9
11
13
Figure 107: Eh-pH diagrams of the system S-O-H (2).
221
S = 10−10 , 298.15K, 105 Pa.
222
Table 67: List of Sb species
FACT
SbO2[-], HSbO2(aq),
SbO[+], Sb(s),
SbO2(s), Sb2O3(s),
Sb2O3(s2), Sb2O4(s),
Sb2O5(s)
SUPCRT
LLNL
SbO2[-], HSbO2(aq)
JNC-TDB
Sb(OH)3(aq),
Sb(OH)5(aq)
Sb(OH)6[-],
Sb12(OH)64(aq)
Sb12(OH)65[5-],
Sb12(OH)66[6-],
Sb12(OH)67[7-],
Sb[3+],
SbOH[2+],
Sb(OH)2[+]
Sb(OH)4[-],
Sb2(OH)6(s)
Sb(c),
Valentinite,
Sb2O5(s)
HATCHES
Sb(OH)3(aq),
Sb[3+], Sb(OH)2[+],
Sb(OH)4[-], Sb2O3
223
Sb (FACT/FACTSAGE)
Sb (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
Sb2O4(s)
0.4
Eh(V)
0.4
Eh(V)
0.6
Sb2O5(s)
SbO[+]
0.2
0.0
HSbO2(aq)
0.2
0.0
SbO2[-]
HSbO2(aq)
-0.2
-0.2
-0.4
SbO2[-]
Sb(s)
-0.6
-0.4
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Sb (LLNL/GWB)
3
5
7
pH
9
11
13
Sb (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Sb(OH)5(aq)
0.2
Eh(V)
Eh(V)
Sb(OH)6[-]
NO DATA
Sb(OH)2[+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
Sb(OH)3(aq)
-0.8
Sb(c)
Sb(OH)4[-]
-0.8
1
3
5
7
pH
9
11
13
1
Figure 108: Eh-pH diagrams of the system Sb-O-H (1).
224
3
5
7
pH
9
11
Sb = 10−10 , 298.15K, 105 Pa.
13
Sb (HATCHES/FLASK-AQ)
1.2
1.0
0.8
0.6
Sb[3+]
Eh(V)
0.4
Sb(OH)3(aq)
0.2
0.0
Sb(OH)4[-]
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 109: Eh-pH diagrams of the system Sb-O-H (2).
225
Sb = 10−10 , 298.15K, 105 Pa.
Table 68: List of Sc species
FACT
SUPCRT
LLNL
Sc[3+], ScOH[2+],
Sc[3+], ScOH[2+],
ScO[+], HScO2(aq),
Sc(s), Sc(s2),
Sc2O3(s), Sc(OH)3(s) ScO2[-]
226
JNC-TDB
Sc (FACT/FACTSAGE)
Sc (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Sc[3+]
ScOH[2+]
Eh(V)
Eh(V)
Sc[3+]
Sc2O3(s)
HScO2(aq)
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
1
3
5
7
pH
9
11
13
1
Sc (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Sc (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
ScO2[-]
0.2
0.0
-0.8
ScO[+]
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
0.2
-0.8
1
3
5
7
pH
9
11
13
1
Figure 110: Eh-pH diagrams of the system Sc-O-H.
227
3
5
7
pH
Sc = 10−10 , 298.15K, 105 Pa.
228
Table 69: List of Se species
FACT
HSe[-], SeO3[2-],
SeO4[2-], HSeO3[-],
H2SeO3(aq), HSeO4[], Se[2-],
H2Se(aq), Se(s),
SeO2(s), SeO3(s),
Se2O5(s)
SUPCRT
LLNL
HSe[-], SeO3[2-],
SeO3[2-], Se[2-],
SeO4[2-], HSeO3[-], SeO4[2-], H2Se(aq),
H2SeO3(aq), HSeO4[-] H2SeO3(aq), HSe[-],
HSeO3[-], HSeO4[-],
Se(black),
Se2O5(s), SeO2(s),
SeO3(s)
HATCHES
SeO4[2-], Se[2-],
SeO3[2-], H2Se(aq),
H2SeO3(aq), HSe[-],
HSeO3[-], HSeO4[-],
Se, Se2O5, SeO2,
SeO3
229
JNC-TDB
SeO4[2-], Se[2-],
HSe[-], H2Se(aq),
SeO3[2-], HSeO3[-],
H2SeO3(aq), HSeO4[], Se(s), SeO2(s),
Se2O5(s), SeO3(s)
Se (FACT/FACTSAGE)
Se (SUPCRT/FLASK-AQ)
1.2
1.2
HSeO4[-]
HSeO4[-]
1.0
0.8
1.0
0.8
H2SeO3(aq)
0.6
HSeO3[-]
H2SeO3(aq)
0.4
Eh(V)
0.4
Eh(V)
0.6
SeO4[2-]
0.2
Se(s)
0.0
SeO4[2-]
HSeO3[-]
0.2
0.0
SeO3[2-]
SeO3[2-]
HSe[-]
-0.2
-0.4
-0.2
HSe[-]
H2Se(aq)
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Se (LLNL/GWB)
7
pH
9
11
13
1.2
HSeO4[-]
HSeO4[-]
1.0
1.0
0.8
0.8
H2SeO3(aq)
H2SeO3(aq)
0.6
0.6
SeO4[2-]
SeO4[2-]
HSeO3[-]
HSeO3[-]
0.4
Eh(V)
0.4
Eh(V)
5
Se (JNC-TDB/GWB)
1.2
0.2
Se(black)
0.0
0.2
Se(s)
0.0
SeO3[2-]
SeO3[2-]
-0.2
-0.2
HSe[-]
-0.4
3
H2Se(aq)
-0.4
-0.6
H2Se(aq)
HSe[-]
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 111: Eh-pH diagrams of the system Se-O-H (1).
230
3
5
7
pH
9
11
Se = 10−10 , 298.15K, 105 Pa.
13
1.2
Se (HATCHES/FLASK-AQ)
HSeO4[-]
1.0
0.8
H2SeO3(aq)
0.6
SeO4[2-]
HSeO3[-]
Eh(V)
0.4
0.2
Se(s)
0.0
SeO3[2-]
H2Se(aq)
-0.2
HSe[-]
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 112: Eh-pH diagrams of the system Se-O-H (2).
231
Se = 10−10 , 298.15K, 105 Pa.
232
Table 70: List of Si species
FACT
SUPCRT
H4SiO4(aq),
HSi(OH)6[-],
H2SiO3(aq), Si(s),
Si2H5(s), H2SiO3(s),
H4SiO4(s),
H2Si2O5(s),
H6Si2O7(s),
SiO2(s), SiO2(s2),
SiO2(s3), SiO2(s4),
SiO2(s5), SiO2(s6),
SiO2(s7), SiO2(s8)
SiO2(aq), HSiO3[-],
SiO2(Amorpyoussilica),
SiO2(Chalcedony),
SiO2(Cristobalite,
alpha),
SiO2(Cristobalite,
beta),
SiO2(Coesite),
SiO2(Cristobalite),
SiO2(Quartz)
LLNL
SiO2(aq), H2SiO4[2], H3SiO4[-],
H4(H2SiO4)4[4-],
H6(H2SiO4)4[2-],
Amrph_silica,
Chalcedony,
Cristobalite,
Quartz,
Tridymite
JNC-TDB
H4SiO4(aq),
SiO2(OH)[2-],
SiO(OH)3[-],
Si2O3(OH)4[2-],
Si2O2(OH)5[-],
Si3O6(OH)3[3-],
Si3O5(OH)5[3-],
Si4O8(OH)4[4-],
Si4O7(OH)5[3-],
Si4O3(OH)13[3-],
SiO2(s,Sil_gel),
H2SiO3(s,
Sil_glass),
Chalcedony,
Quartz, HSiO2(s,
Silica_H),
Sili(am), Si(c),
SiO2(qua), Si(g)
HATCHES
H4SiO4(aq),
H2SiO4[2-],
H3Si3O9[3-], H3SiO4[], H4Si2O7[2-],
H4Si4O12[4-],
H5Si2O7[-],
H5Si3O10[3-],
H5Si4O12[3-],
Amrph.silica,
Chalcedony,
Cristobalite,
Crist.beta, Quartz
Remarks
JNC-TDB: SiO2(qua) is not Quartz in the database file, its log10K's are
different from those of Quartz, but detailed description of SiO2(qua) is not
given.
233
Si (FACT/FACTSAGE)
Si (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
H4SiO4(aq)
Eh(V)
Eh(V)
0.4
0.2
SiO2(aq)
0.2
HSi(OH)6[-]
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
HSiO3[-]
Si2H6(s)
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Si (LLNL/GWB)
5
7
pH
9
11
13
Si (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
SiO2(aq)
Eh(V)
Eh(V)
3
0.2
H4SiO4
0.2
SiO(OH)3[-]
H3SiO4[-]
0.0
0.0
H2SiO4[2-]
SiO2(OH)2[2-]
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Silica_H
-0.8
1
3
5
7
pH
9
11
13
1
Figure 113: Eh-pH diagrams of the system Si-O-H (1).
234
3
5
7
pH
9
11
Si = 10−10 , 298.15K, 105 Pa.
13
1.2
Si (HATCHES/FLASK-AQ)
1.0
0.8
0.6
Eh(V)
0.4
H4SiO4(aq)
0.2
0.0
H3SiO4[-]
-0.2
H2SiO4[2-]
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 114: Eh-pH diagrams of the system Si-O-H (2).
235
Si = 10−10 , 298.15K, 105 Pa.
236
Table 71: List of Sm species
FACT
Sm[2+], Sm[3+],
Sm(s), Sm(s2),
Sm2O3(s), Sm2O3(s2)
SUPCRT
LLNL
JNC-TDB
Sm[3+], SmOH[2+],
Sm(OH)2[+],
Sm(OH)3(aq),
Sm(OH)3(am),
Sm(OH)3(c)
Sm[2+], Sm[3+],
Sm[4+], SmOH[2+],
SmO[+], SmO2H(aq),
SmO2[-]
HATCHES
Sm[3+], Sm(OH)2[+],
Sm(OH)3(aq),
SmOH[2+], Sm(OH)3
237
Sm (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Sm[3+]
Sm2O3(s)
Eh(V)
Eh(V)
Sm (FACT/FACTSAGE)
1.2
Sm[3+]
0.2
SmOH[2+]
0.0
0.0
SmO[+]
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Sm (LLNL/GWB)
3
5
7
9
pH
11
13
Sm (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
SmO2[-]
NO DATA
0.2
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Sm[3+]
Sm(OH)2[+] Sm(OH)3(c)
SmOH[2+]
-0.8
1
3
5
7
pH
9
11
13
1
Figure 115: Eh-pH diagrams of the system Sm-O-H (1).
238
3
5
7
pH
9
11
Sm = 10−10 , 298.15K, 105 Pa.
13
1.2
Sm (HATCHES/FLASK-AQ)
1.0
0.8
0.6
0.4
Eh(V)
Sm[3+]
0.2
SmOH[2+]
0.0
Sm(OH)3(aq)
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 116: Eh-pH diagrams of the system Sm-O-H (2).
239
Sm = 10−10 , 298.15K, 105 Pa.
240
Table 72: List of Sn species
FACT
Sn[2+], SnOH[+],
SnO(OH)[+], Sn(s2),
Sn(s), SnO(s),
SnO2(s)
SUPCRT
Sn[2+], SnOH[+],
SnO(aq), HSnO2[-],
Sn(Native tin),
SnO(Romarchite),
SnO2(Cassiterite)
LLNL
JNC-TDB
Sn[4+], Sn[2+],
Sn(OH)2(aq),
Sn(OH)2[2+],
Sn(OH)3[+]
Sn(OH)3[-],
Sn(OH)4(aq),
SnOH[+], SnOH[3+],
Sn(OH)2(s), SnO(s),
SnO2(s)
Sn(OH)4(aq),
SnOH[+],
Sn(OH)2(aq),
Sn(OH)3[-],
Sn3(OH)4[2+],
Sn[2+]
Sn(OH)5[-],
Sn(OH)6[-], Sn[4+],
Sn(c), Sn(OH)2(s),
SnO(c), SnO2(am)
SnO2(cassiterite)
HATCHES
Sn[2+], Sn[4+],
HSnO2[-],
Sn(OH)[+],
Sn(OH)2(aq),
Sn(OH)2[2+],
Sn(OH)3[+],
Sn(OH)3[-],
Sn(OH)4(aq),
Sn(OH)5[-],
Sn(OH)6[2-],
Sn2(OH)2[2+],
Sn3(OH)4[2+],
SnOH[3+],
H2Sn(OH)6, Sn(OH)2,
Sn(OH)4, Sn(w),
SnO, SnO2(am),
SnO2(c), SnO2(pptd)
241
Sn (FACT/FACTSAGE)
Sn (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
SnO(OH)[+]
Eh(V)
0.4
Eh(V)
0.4
0.2
SnO2(s)
0.2
SnO2(s)
0.0
0.0
-0.2 Sn[2+]
-0.2
SnOH[+]
-0.4
Sn[2+]
SnOH[+]
-0.4
SnO(aq)
-0.6
-0.6
Sn(s)
Sn(s)
-0.8
HSnO2[-]
-0.8
1
3
5
7
pH
9
11
13
1
Sn (LLNL/GWB)
3
5
7
pH
9
11
13
Sn (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
Sn[4+]
Sn(OH)4(aq)
0.4
Eh(V)
Eh(V)
Sn(OH)4(aq)
0.2
Sn(OH)5[-]
0.2
0.0
0.0
-0.2
-0.2
Sn(OH)6[2-]
Sn[2+]
-0.4
SnOH[+]
-0.4
Sn[2+]
SnOH[+]
-0.6
Sn(OH)2(aq)
-0.6
Sn(OH)2(aq)
-0.8
1
3
5
7
pH
Sn(c)
Sn(OH)3[-]
9
11
-0.8
13
1
Figure 117: Eh-pH diagrams of the system Sn-O-H (1).
242
3
5
7
pH
9
Sn(OH)[-]
11
Sn = 10−10 , 298.15K, 105 Pa.
13
1.2
Sn (HATCHES/FLASK-AQ)
1.0
0.8
0.6
Sn(OH)2[++]
Eh(V)
0.4
Sn(OH)3[+]
Sn(OH)4(aq)
0.2
0.0
Sn(OH)5[-]
-0.2
Sn[2+]
Sn(OH)[+]
-0.4
-0.6
Sn(OH)2(aq)
Sn(w)
HSnO2[-]
-0.8
1
3
5
7
pH
9
11
13
Figure 118: Eh-pH diagrams of the system Sn-O-H (2).
243
Sn = 10−10 , 298.15K, 105 Pa.
244
Table 73: List of Sr species
FACT
Sr[2+], SrOH[+],
Sr(s), Sr(s2),
SrH2(s), SrO(s),
SrO2(s), Sr(OH)2(s)
SUPCRT
Sr[2+], SrOH[+]
LLNL
Sr[2+], SrOH[+],
Sr(OH)2(c), SrO(c)
HATCHES
Sr[2+],
Sr(OH)2(aq),
SrOH[+], Sr(OH)2,
SrO(c)
245
JNC-TDB
Sr[2+], SrOH[+],
Sr(OH)2(aq),
Sr(OH)2(s), Sr(c),
SrO(c)
Sr (FACT/FACTSAGE)
Sr (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Sr[2+]
SrOH[+]
Eh(V)
Eh(V)
SrO2(s)
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
SrOH[+]
-0.8
1
3
5
7
pH
9
11
13
1
Sr (LLNL/GWB)
3
5
7
pH
9
11
13
Sr (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Sr[2+]
SrOH[+]
Eh(V)
Eh(V)
Sr[2+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Sr[2+]
SrOH[+]
-0.8
1
3
5
7
pH
9
11
13
1
Figure 119: Eh-pH diagrams of the system Sr-O-H (1).
246
3
5
7
pH
9
11
Sr = 10−10 , 298.15K, 105 Pa.
13
Sr (HATCHES/FLASK-AQ)
1.2
1.0
0.8
0.6
Eh(V)
0.4
0.2
Sr[2+]
0.0
SrOH[+]
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 120: Eh-pH diagrams of the system Sr-O-H (2).
247
Sr = 10−10 , 298.15K, 105 Pa.
Table 74: List of Tb species
FACT
Tb[3+], Tb(s),
Tb(s2), TbO2(s),
Tb2O3(s), Tb6O11(s),
Tb7O12(s)
SUPCRT
LLNL
Tb[3+], Tb[4+],
Tb[2+], TbOH[2+],
TbO[+], TbO2H(aq),
TbO2[-]
248
JNC-TDB
Tb (FACT/FACTSAGE)
Tb (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
TbO2(s)
0.8
0.8
0.6
0.6
0.4
0.4
Tb6O11(s)
Tb[3+]
Eh(V)
Eh(V)
Tb[3+]
0.2
Tb7O12(s)
0.0
TbOH[2+]
0.2
TbO[+]
0.0
-0.2
TbO2H(aq)
TbO2[-]
-0.2
Tb2O3(s)
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
5
7
pH
9
11
13
9
11
13
Tb (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
Tb (LLNL/GWB)
3
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
-0.8
1
3
5
7
pH
9
11
13
1
Figure 121: Eh-pH diagrams of the system Tb-O-H.
249
3
5
7
pH
Tb = 10−10 , 298.15K, 105 Pa.
250
Table 75: List of Tc species
FACT
SUPCRT
Tc(s), TcO2(s), TcO TcO4[-]
3(s), Tc2O7(s)
HATCHES
OECD-NEA
TcO[2+], Tc[3+], T TcO4[-], TcO4[2-],
cO4[-], TcO(OH)[+], TcO4[3-], TcO(OH)
TcO(OH)2(aq), TcO(O [+], TcO(OH)2(aq),
H)3[-], HTcO4(s), T TcO(OH)3[-], Tc(c),
c(c), Tc(OH)2, Tc(O TcO2(c), Tc2O7(c), T
H)3, Tc2O7, Tc2O7*H2O, cO2*1.6H2O(s), Tc2O7
Tc3O4, Tc4O7, TcO2am, H2O(s)
TcO21*6H2O, TcO3, T
cOH
LLNL
JNC-TDB
TcO4[-], Tc[3+],
TcO[2+], TcO4[2-],
TcO4[3-], TcO(OH)2
(aq),
TcOOH
[+], [TcO(OH)2]2(a
q),
HTcO4(s), Tc(OH)2(s)
Tc(OH)3(s), T
c(c)
Tc2O7(s), Tc3O4(s)
Tc4O7(s), TcO2*2H2O
(am)
TcO3(s), TcOH(s)
TcO[2+], TcO4[2-],
TcO4[-], TcO(OH)[+],
TcO(OH)2(aq), TcO(O
H)3[-], Tc(c), TcO2
(c), TcO216H2(s), Tc2
O7(c), Tc2O7H2O(s),
Tc(g), TcO(g), Tc2O
7(g)
OECD-NEA update
TcO4[-], TcO[2+], T
cO4[2-], TcO(OH)[+],
TcO(OH)2(aq), TcO
(OH)3[-], Tc(cr), T
cO2(cr), Tc2O7(cr),
TcO2*1.6H2O(s), Tc2O
7H2O(s)
Remarks
JNC-TDB: Given reaction of TcO216H2 in the database file suggests its formula as
TcO3.6H3.2.
251
Tc (FACT/FACTSAGE)
Tc (SUPCRT/FLASK-AQ)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.2
Eh(V)
1.2
NO AQUEOUS SPECIES DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Tc (LLNL/GWB)
3
5
7
pH
9
11
13
Tc (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
TcO4[-]
0.2
TcO[2+]
0.6
TcOOH[+]
0.4
TcO4[-]
Tc3O4(s)
Eh(V)
Eh(V)
0.4
0.2
0.2
0.0
TcO4[-]
TcO[2+]
TcO(OH)[+]
0.0
-0.2
TcO(OH)2(aq)
-0.2
TcOH(s)
-0.4
-0.4
Tc(c)
Tc(s)
-0.6
TcOOH3[-]
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 122: Eh-pH diagrams of the system Tc-O-H (1).
252
3
5
7
pH
9
11
Tc = 10−10 , 298.15K, 105 Pa.
13
1.2
Tc (OECD-NEA/FLASK-AQ)
Tc (HATCHES/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
TcO[2+]
TcO(OH)[+]
TcO(OH)[+]
TcO4[-]
0.2
TcO4[-]
0.4
Eh(V)
Eh(V)
0.4
0.2
Tc3O4(s)
0.0
0.0
TcO2(c)
Tc4O7(s)
-0.2
-0.2
TcOH
-0.4
Tc(cr)
-0.4
TcO(OH)3[-]
Tc(c)
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
3
5
7
pH
9
11
Tc (OECD-NEA update/FLASK-AQ)
1.2
1.0
0.8
0.6
TcO4[-]
Eh(V)
0.4
TcO[2+]
0.2
TcO2(cr)
0.0
-0.2
-0.4
TcO(OH)3[-]
Tc(cr)
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 123: Eh-pH diagrams of the system Tc-O-H (2).
253
Tc = 10−10 , 298.15K, 105 Pa.
13
Table 76: List of Te species
FACT
SUPCRT
LLNL
TeO3[2-],
Te(OH)3[+], Te(s),
TeO2(s), H2TeO4(s)
254
JNC-TDB
Te (FACT/FACTSAGE)
Te (SUPCRT/FLASK-AQ)
1.2
1.2
H2TeO4(s)
1.0
0.8
Te(OH)3[+]
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
0.8
1.0
TeO3[2-]
0.2
0.0
NO DATA
0.2
0.0
Te(s)
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
5
7
pH
9
11
13
9
11
13
Te (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
Eh(V)
Eh(V)
Te (LLNL/GWB)
3
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
NO DATA
-0.8
1
3
5
7
pH
9
11
13
1
Figure 124: Eh-pH diagrams of the system Te-O-H.
255
3
5
7
pH
Te = 10−10 , 298.15K, 105 Pa.
256
Table 77: List of Th species
FACT
Th[4+], Th(s),
Th(s2), ThH2(s),
ThO2(s)
SUPCRT
Th[4+]
LLNL
Th[4+],
Th(OH)2[2+],
Th(OH)3[+],
Th(OH)4(aq),
Th2(OH)2[6+],
Th4(OH)8[8+],
Th6(OH)15[9+],
ThOH[3+]
Th(OH)4(c),
ThO2(s),
Thorianite
HATCHES
Th[4+],
Th(OH)[3+],
Th(OH)2[2+],
Th(OH)3[+],
Th(OH)4(aq),
Th2(OH)2[6+],
Th4(OH)8[8+],
Th(OH)4, ThO2,ThO2(c)
257
JNC-TDB
Th[4+],
Th(OH)4(aq),
ThO2(am), ThO2(c)
Th (FACT/FACTSAGE)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
Th[4+]
0.4
Eh(V)
0.4
Eh(V)
Th (SUPCRT/FLASK-AQ)
1.2
ThO2(s)
0.2
0.2
Th[4+]
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
0.2
5
7
pH
9
11
13
11
13
Th (JNC-TDB/GWB)
1.2
Th[4+]
Eh(V)
Eh(V)
Th (LLNL/GWB)
3
Thorianite
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Th[4+]
ThO2(c)
-0.8
1
3
5
7
pH
9
11
13
1
Figure 125: Eh-pH diagrams of the system Th-O-H (1).
258
3
5
7
pH
9
Th = 10−10 , 298.15K, 105 Pa.
1.2
Th (HATCHES/FLASK-AQ)
1.0
0.8
0.6
Th[4+]
Eh(V)
0.4
0.2
ThO2(c)
0.0
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 126: Eh-pH diagrams of the system Th-O-H (2).
259
Th = 10−10 , 298.15K, 105 Pa.
Table 78: List of Tl species
FACT
Tl[+], Tl[3+],
TlOH(aq),
TlOH[2+],
Tl(OH)2[+], Tl(s),
Tl(s2), Tl2O(s),
Tl2O3(s), Tl2O4(s),
TlOH(s), Tl(OH)3(s)
SUPCRT
LLNL
JNC-TDB
Tl[+]
Tl[+], Tl[3+],
TlOH(aq),
TlOH[2+], TlO[+],
HTlO2(aq), TlO2[-]
260
Tl (FACT/FACTSAGE)
Tl (SUPCRT/FLAKS-AQ)
1.2
1.2
1.0
1.0
Tl2O4(s)
0.6
0.6
0.4
0.4
0.2
Tl[+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
TlOH(aq)
-0.8
1
3
5
7
pH
9
11
13
1
Tl (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Tl (JNC-TDB/GWB)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
Eh(V)
TlO2[-]
0.8
Eh(V)
Eh(V)
0.8
HTlO2(aq)
NO DATA
0.2
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Tl[+]
-0.8
1
3
5
7
pH
9
11
13
1
Figure 127: Eh-pH diagrams of the system Tl-O-H.
261
3
5
7
pH
Tl = 10−10 , 298.15K, 105 Pa.
Table 79: List of Tm species
FACT
Tm[3+], Tm(s),
Tm2O3(s), Tm2O3(s2),
Tm2O3(s3)
SUPCRT
LLNL
Tm[3+], Tm[4+],
Tm[2+], TmOH[2+],
TmO[+], TmO2H(aq),
TmO2[-]
262
JNC-TDB
Tm (FACT/FACTSAGE)
Tm (SUPCRT/FLASK-AQ)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Tm[3+]
0.2
Tm[3+]
Eh(V)
1.2
Eh(V)
1.2
TmOH[2+]
0.2
Tm2O3(s)
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
TmO[+]
TmO2H(aq)
TmO2[-]
-0.8
1
3
5
7
pH
9
11
13
1
Tm (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Tm (JNC-TDB/GWB)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.2
Eh(V)
1.2
NO DATA
0.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 128: Eh-pH diagrams of the system Tm-O-H.
263
3
5
7
pH
Tm = 10−10 , 298.15K, 105 Pa.
264
Table 80: List of U species
FACT
U[3+], U[4+], UO2
[+], UO2[2+], UOH[3
+], HO3U[+], H3O3U
[+], H5O5U[-], H2O2U
[2+], H2O6U2[2+], H5
O11U3[+], H7O13U3[-],
U(s), U(s2), U(s3),
UH3(s), UO3(s), U3O8
(s), U4O9(s), UO3(H2
O)(s), UO3(H2O)2(s),
UO2(s)
SUPCRT
LLNL
JNC-TDB
U[4+], U[3+], UO2[+] U[4+], U[3+], UO2
U[3+], U[4+], UO2
[+], UO2[2+], UOH[3
UO2
UO2[2+], [+],
[2+], UO2(OH)3(aq),
(UO2)2(OH)2[2+],
+], UO2OH[+], HUO2
UO2(OH)4(aq), (UO2)2
[+], HUO3[-], UOH[2 (UO2)3(OH)4[2+],
OH(aq), (UO2)2(OH)2
+], UO[+], HUO2(aq), (UO2)3(OH)5[+],
UO[2+], UO2(aq), U (UO2)3(OH)7[-],(UO2)4 [2+], (UO2)3(OH)4[2
+], (UO2)3(OH)5[+],
O2OH(aq), UO3[-], U (OH)7[+], U(OH)2[2
U(OH)3
(UO2)3(OH)7[-], (UO2)
O3(aq), HUO4[-], UO4 +],
[2-], UO2(Uranitite) [+], U(OH)4(aq), U 4(OH)7[+], UO2OH[+],
(OH)5[-], U6(OH)15[9 UO2(OH)2(aq), UOH[3
+], UO2OH[+], UOH[3 +], U(OH)4(aq),
+], Gummite, Schoep UO2(am), UO3(alpha),
UO3(beta),
ite, U(c,alph), U3O
UO3(gamma), UO3.0.9H,
8(c,alph), U4O9(c),
UO2
UO2(OH)2(c,bet), UO2 UO3.2H2O,
(am)
UO3(c, (OH)2, U(c), UO2(c)
gamma), Uraninite
UO2.25(b), UO2.25(c),
UO2.3333, UO2.6667, UH3
(beta), U(g), UO(g),
UO2(g), UO3(g)
HATCHES
OECD-NEA
OECD-NEA update
U[4+], UO2[+], UO2
[2+], U(OH)[3+], U
(OH)4(aq), U6(OH)15
[9+], Ul(OH)2(aq),
Ul(OH)3[-], Ul(OH)4
[2-], Ul2(OH)2[2+],
Ul2 OH[3+], Ul3(OH)4
[2+], Ul3(OH)5[+],
Ul3 (O H)7[-], Ul4(OH)
7[+], UlOH[+], Gumm
ite, Schoepite, U
(c,alph), U3O8, U4O9,
UO2(am), UO2(c), U
O2(OH)2, UO2OH, UO3,
UO3*2H2O, Uraninite
U[4+], U[3+], UO2
[+], UO2[2+], UOH[3
+], UO2OH[+], U(OH)
4(aq), UO2(OH) 3[-],
UO2(OH)4[2-], (UO2)2
OH[3+], (UO2)2(OH)2
[2+], (UO2)3(OH)4[2
+], (UO2)3(OH)5[+],
(UO2)3(OH)7[-], (UO
2)4(OH)7[+], U(c),
UO2(c), UO2.25(c), UO
2.25(beta), UO2.3333(be
ta), UO2.6667(c), UO3
(alpha), UO3(beta),
UO3(gamma), UH3(bet
a), UO3*0.9H2O(alph
a), UO2(OH)2(beta),
UO3*2H2O(c)
U[4+], U[3+], UO2
[+], UO2[2+], UOH[3
+], UO2OH[+], UO2(O
H)2(aq), U(OH)4(aq),
UO2(OH)3[-], UO2(OH)
4[2-], (UO 2)2OH[3+],
(UO2)2(OH)2[2+], (UO
2)3(OH) 4[2+], (UO 2)3
(OH)5[+], (UO2)3(OH)
7[-], (UO2)4(OH) 7[+],
U(cr), UO2(cr), UO
2.25(beta), UO2.25(cr),
UO2.3333(beta), UO2.66
67(cr), UO3(alpha),
UO3(beta), UO3(gamm
a), UH3(beta), UO3*
0.9H2O(alpa), UO2(O
H)2(beta), UO3*2H2O
(cr)
Rmarks
HATCHES: Ul stands for UO2.
JNC-TDB: Given reaction of UO3.0.9H in the database file suggests its formula as
UO3H.
Given reaction of UO3.2H2O in the database file suggests its formula as UO3*2H2O.
UO2.25(b) may be UO2.25(beta)?
265
U (FACT/FACTSAGE)
U (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
UO2[2+]
UO2[2+]
0.6
0.6
UO3(aq)
0.4
0.4
HUO4[-]
Eh(V)
Eh(V)
H7O13U3[-]
0.2
0.2
UO4[2-]
UOH[-3]
0.0
0.0
UO2(aq)
UO2[+]
-0.2
-0.2
U[4+]
-0.4
UOH[3+]
-0.4
H5O5U[-]
UO2(s)
-0.6
U[3+]
-0.8
-0.8
1
3
5
7
pH
9
11
13
UO2(s)
1
U (LLNL/GWB)
3
5
7
pH
9
1.2
1.0
1.0
0.8
0.8
UO2[2+]
13
UO2[2+]
UO2OH[+]
0.6
0.4
Eh(V)
Eh(V)
UO2(OH)2(aq)
0.4
(UO2)3(OH)7[-]
0.2
UO2(OH)3[-]
0.2
UO2[+]
U[4+]
0.0
0.0
U4O9(s)
U[4+]
-0.2
UOH[3+]
-0.4
Uraninite
U(OH)5[-]
-0.6
UO2(OH)4[2-]
UO2(cr)
-0.2
-0.4
11
U (JNC-TDB/GWB)
1.2
0.6
HUO3[-]
-0.6
UOH[3+]
-0.6
U[3+]
U[3+]
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 129: Eh-pH diagrams of the system U-O-H (1).
266
3
5
7
pH
9
11
U = 10−10 , 298.15K, 105 Pa.
13
U (OECD-NEA/FLASK-AQ)
U (HATCHES/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
UO2[2+]
UO2[2+]
0.6
0.6
UO2OH[+]
UO2(OH)4(aq)
0.4
Eh(V)
Eh(V)
0.4
UO2(OH)3[-]
0.2
0.0
UO2(OH)3[-]
0.2
U[4+]
U(OH)[3+]
UO2(OH)4[2-]
0.0
U[4+]
UOH[3+]
UO2(OH)4[2-]
-0.2
-0.2
U(OH)4(aq)
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
U(OH)4(aq)
U[3+]
1
3
5
7
9
pH
11
13
1
3
5
7
pH
9
11
U (OECD-NEA update/FLASK-AQ)
1.2
1.0
0.8
0.6
UO2(OH)2(aq)
UO2[2+]
0.4
Eh(V)
UO2OH[+]
0.2
0.0
UO2(OH)3[-]
U[4+]
UOH[3+]
UO2.25(cr)
UO2(OH)4[2-]
-0.2
UO2(cr)
-0.4
-0.6
U[3+]
-0.8
1
3
5
7
pH
9
11
13
Figure 130: Eh-pH diagrams of the system U-O-H (2).
267
U = 10−10 , 298.15K, 105 Pa.
13
268
Table 81: List of V species
FACT
SUPCRT
LLNL
VO[2+], VO2[+],
VO4[3-], HVO4[2-],
VO3[-], VO4[-],
V2O7[4-],
VOH2O2[3+],
HVO4(aq), H2VO4[+],
HV2O7[3-], H3V2O7[-],
HV10O28[5-],
H2V10O28[4-], V(s),
VO(s), VO2(s),
VO2(s2), V2O3(s),
V2O4(s), V2O4(s2),
V2O5(s), V3O5(s),
V4O7(s)
VO[2+], VO2[+],
VO4[3-], HVO4[2-],
V[3+], V[2+],
H3VO4(aq), H2VO4[-],
VO[+], VOH[+],
VOH[2+], VOOH[+]
V[3+], VO[2+],
VO4[3-],
(VO)2(OH)2[2+],
(VO)2(OH)5[-],
V(OH)2[+],
V2(OH)2[4+],
VO(OH)3(aq),
VO2(OH)2[-], VO2[+],
VO3OH[2-], VOH[2+],
VOOH[+], V2O3(c),
V2O4(c), V2O5(c),
V3O5(c), V4O7(c)
HATCHES
VO[2+], V[3+],
VO2[+], VO4[3-],
V2(OH)2[4+],
VO(OH)[+],
VO(OH)3(aq),
VO)2(OH)2[2+],
VO2(OH)2[-],
VO3(OH)[2-],
VOH[2+], V(OH)3,
V2O3(c), V2O4(c),
V2O5(c), V3O5(c),
V4O7(c), VO(OH)2
269
JNC-TDB
V (FACT/FACTSAGE)
V (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
VO2[+]
0.8
VO2[+]
H3VO4(aq)
0.8
VO4[-]
0.6
H2VO4[-]
0.6
VO[2+]
0.2
VO3[-]
VO[2+]
VO4[3-]
0.2
0.0
0.0
VOOH[+]
V[3+]
VOH[2+]
HVO4[2-]
V3O5(s)
-0.2
HVO4[2-]
Eh(V)
0.4
Eh(V)
0.4
-0.2
VO[+]
-0.4
-0.4
VO4[3-]
V2O3(s)
-0.6
V[2+]
-0.6
VO(s)
-0.8
VOH[+]
-0.8
1
3
5
7
pH
9
11
13
1
V (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
V (JNC-TDB/GWB)
1.2
1.2
1.0
VO2[+]
VO(OH)3(aq)
0.8
0.8
VO2(OH)2[-]
0.6
0.4
0.6
VO[2+]
0.4
Eh(V)
VO3OH[2-]
0.2
VO4[3-]
Eh(V)
1.0
0.2
0.0
0.0
-0.2
-0.2
V[3+]
-0.4
(VO)2(OH)5[-]
VOH[2+]
NO DATA
-0.4
V(OH)2[+]
-0.6
-0.6
V2O3(s)
-0.8
1
3
5
7
pH
9
-0.8
11
13
1
Figure 131: Eh-pH diagrams of the system V-O-H (1).
270
3
5
7
pH
V = 10−10 , 298.15K, 105 Pa.
1.2
1.0
V (HATCHES/FLASK-AQ)
VO2[+]
0.8
VO(OH)3(aq)
0.6
VO2(OH)2[-]
0.4
Eh(V)
VO[2+]
0.2
V[3+]
VO3(OH)[2-]
VO(OH)[+]
0.0
VOH[2+]
-0.2
V2O3(c)
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 132: Eh-pH diagrams of the system V-O-H (2).
271
V = 10−10 , 298.15K, 105 Pa.
Table 82: List of W species
FACT
SUPCRT
LLNL
WO4[2-], HWO4[-]
WO4[2-], W(s),
WO2(s), WO3(s),
WO3(s2), O2W(OH)2(s)
272
JNC-TDB
W (FACT/FACTSAGE)
W (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
O2W(OH)2(s)
Eh(V)
Eh(V)
0.4
0.2
HWO4[-]
WO4[2-]
0.2
0.0
0.0
WO4[2-]
-0.2
WO2(s)
-0.2
-0.4
-0.4
W(s)
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
W (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
W (JNC-TDB/GWB)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.2
Eh(V)
1.2
NO DATA
0.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 133: Eh-pH diagrams of the system W-O-H.
273
3
5
7
pH
W = 10−10 , 298.15K, 105 Pa.
Table 83: List of Y species
FACT
Y[3+], YOH[2+],
Y2(OH)2[4+], Y(s),
Y(s2), YH2(s),
YH3(s), Y2O3(s),
Y2O3(s2), YO3H3(s)
SUPCRT
LLNL
Y[3+], YOH[2+],
YO[+], HYO2(aq),
YO2[-]
274
JNC-TDB
Y (FACT/FACTSAGE)
Y (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
Eh(V)
0.4
Eh(V)
0.4
Y[3+]
Y[3+]
0.2
YOH[2+]
0.2
YO[+]
Y(OH)[2+]
0.0
YO3H3(s)
-0.2
0.0
HYO2(aq)
-0.2
YO2[-]
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Y (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Y (JNC-TDB/GWB)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.2
Eh(V)
1.2
NO DATA
0.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 134: Eh-pH diagrams of the system Y-O-H.
275
3
5
7
pH
Y = 10−10 , 298.15K, 105 Pa.
Table 84: List of Yb species
FACT
Yb[2+], Yb[3+],
Yb(s), Yb(s2),
Yb2O3(s), Yb2O3(s2),
Yb2O3(s3)
SUPCRT
LLNL
Yb[2+], Yb[3+],
Yb[4+], YbOH[2+],
YbO[+], YbO2H(aq),
YbO2[-]
276
JNC-TDB
Yb (FACT/FACTSAGE)
Yb (SUPCRT/FLASK-AQ)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Yb[3+]
0.2
Yb[3+]
Eh(V)
1.2
Eh(V)
1.2
YbOH[2+]
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
YbO2H(aq)
YbO2[-]
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Yb (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Yb (JNC-TDB/GWB)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.2
Eh(V)
1.2
NO DATA
0.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 135: Eh-pH diagrams of the system Yb-O-H.
277
3
5
7
pH
Yb = 10−10 , 298.15K, 105 Pa.
278
Table 85: List of Zn species
FACT
SUPCRT
Zn[2+], ZnO2[2-],
Zn[2+], ZnO2[2-],
ZnOH[+], HZnO2[-], ZnOH[+], HZnO2[-],
Zn(OH)2(aq), ZnO(s), ZnO(aq),
Zn(s), Zn(OH)2(s), ZnO(Zincite)
Zn(OH)2(s2),
Zn(OH)2(s3)
LLNL
Zn[2+]
HATCHES
Zn[2+],
Zn(OH)2(aq),
Zn(OH)3[-],
Zn(OH)4[2-],
Zn2(OH)6[2-],
Zn2OH[3+], ZnO2[2], ZnOH[+],Zincite,
Zn(OH)2
279
JNC-TDB
Zn (FACT/FACTSAGE)
Zn (SUPCRT/FLASK-AQ)
1.2
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Zn[2+]
Eh(V)
Eh(V)
Zn[2+]
0.2
0.2
Zn(OH)2(aq)
0.0
ZnOH[+]
0.0
HZnO2[-]
HZnO2[-]
-0.2
-0.2
ZnO2[2-]
-0.4
-0.4
ZnO2[2-]
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Zn (LLNL/GWB)
3
5
7
pH
9
11
13
9
11
13
Zn (JNC-TDB/GWB)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.2
Eh(V)
1.2
Zn[2+]
0.2
NO DATA
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Figure 136: Eh-pH diagrams of the system Zn-O-H (1).
280
3
5
7
pH
Zn = 10−10 , 298.15K, 105 Pa.
Zn (HATCHES/FLASK-AQ)
1.2
1.0
0.8
0.6
0.4
Eh(V)
Zn[2+]
0.2
Zn(OH)2(aq)
0.0
Zn(OH)3[-]
-0.2
Zn(OH)4[2-]
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 137: Eh-pH diagrams of the system Zn-O-H (2).
281
Zn = 10−10 , 298.15K, 105 Pa.
282
Table 86: List of Zr species
FACT
ZrO[2+], Zr(s),
Zr(s2), ZrH2(s),
ZrO2(s), ZrO2(s2),
ZrO2(s3)
SUPCRT
LLNL
JNC-TDB
Zr(OH)4(aq),
Zr(OH)5[-], ZrO2(am)
ZrO[2+], Zr[4+],
ZrOH[3+], HZrO2[+],
ZrO2(aq), HZrO3[-]
HATCHES
Zr[4+],
Zr(OH)[3+],
Zr(OH)4(aq),
Zr(OH)5[-],
Zr3(OH)4[8+],
Zr4(OH)8[8+],
ZrO2(am), ZrO2(c)
283
Zr (SUPCRT/FLASK-AQ)
1.2
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
ZrO[2+]
0.2
ZrOH[3+]
Eh(V)
Eh(V)
Zr (FACT/FACTSAGE)
1.2
ZrO[2+]
0.2
ZrO2(s)
0.0
HZrO2[+]
ZrO2(aq)
0.0
HZrO3[-]
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
-0.8
1
3
5
7
pH
9
11
13
1
Zr (LLNL/GWB)
3
5
7
pH
9
11
13
Zr (JNC-TDB/GWB)
1.0
1.0
0.8
0.8
0.6
0.6
0.4
0.4
Eh(V)
1.2
Eh(V)
1.2
NO DATA
0.2
Zr(OH)4(aq)
0.2
0.0
0.0
-0.2
-0.2
-0.4
-0.4
-0.6
-0.6
-0.8
Zr(OH)5[-]
-0.8
1
3
5
7
pH
9
11
13
1
Figure 138: Eh-pH diagrams of the system Zr-O-H (1).
284
3
5
7
pH
9
11
Zr = 10−10 , 298.15K, 105 Pa.
13
1.2
Zr (HATCHES/FLASK-AQ)
1.0
0.8
0.6
Zr(OH)[3+]
Eh(V)
0.4
0.2
ZrO2(c)
0.0
-0.2
-0.4
-0.6
-0.8
1
3
5
7
pH
9
11
13
Figure 139: Eh-pH diagrams of the system Zr-O-H (2).
285
Zr = 10−10 , 298.15K, 105 Pa.