Theoretical study on catalytic pyrolysis of benzoic acid
as coal based model compound
Ming-Fei Wang, Zhi-Jun Zuo*, Rui-Peng Ren, Zhi-Hua Gao, Wei Huang*
Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province,
Taiyuan University of Technology, Taiyuan, Shanxi 030024, People's Republic of China;
* Corresponding author. Fax/Tel.: +086 3516018073, E-mail address: [email protected] (Z. J.
Zuo) and [email protected] (W. Huang).
C6H5COOH
C6H6+CO2
C6H6COO
C6H5COO
C6H5+CO2
C6H5+H
C6H6
Fig. S1 The IS and FS for C6H5COOH decomposition without catalyst.
C6H5COO+H
C6H6+CO2
C6H5COO(a)
C6H5COO(b)
C6H5+CO2
C6H5+H
C6H6
_
Fig. S2 The IS and FS for C6H5COOH decomposition on ZnO (1010) surface.
C6H5COO+H
C6H6+CO2
C6H5COO
C6H5+CO2
C6H5+H
C6H6
Fig. S3 The IS and FS for C6H5COOH decomposition on γ-Al2O3 (110) surface.
C6H5COO+H
C6H6+CO2
C6H5COO(a)
C6H5COO(b)
C6H5+CO2
C6H5+H
C6H6
Fig. S4 The IS and FS for C6H5COOH decomposition on CaO (100) surface.
C6H5COO+H
C6H6+CO2
C6H5COO(a)
C6H5COO(b)
C6H5+CO2
C6H5+H
C6H6
Fig. S5 The IS and FS for C6H5COOH decomposition on MgO (100) surface.
_
Table S1. The surface energies of ZnO (1010), γ-Al2O3 (110), CaO (100), MgO (100) surfaces
catalyst
_
ZnO (1010)
γ-Al2O3 (110)
CaO (100)
MgO (100)
number of layers
6 layer
8 layer
4 layer
5 layer
4 layer
5 layer
4 layer
5 layer
surface energies (J/m2)
k-point:1×1×1
k-point:2×2×1
k-point:3×3×1
1.08
1.08
1.12
1.09
0.82
0.82
1.01
1.02
1.02
1.00
1.09
1.05
0.81
0.82
0.94
0.94
1.03
1.09
0.81
0.94