Eighth U.S.-Korea Forum on Nanotechnology, Caltech, April 4 & 5, 2011
"First-Principles Based Design of New Materials for
Nanotechnology, with applications to CO2 and H2
storage, Fuel Cells, solar cells, and Li batteries"
William A. Goddard, III
TIME
DESIGN
Charles and Mary Ferkel Professor of
Chemistry, Materials Science, and Applied Physics
Director, Materials and Process Simulation Center (MSC)
California Institute of Technology (139-74)
Pasadena, CA 91125
FEA
MESO
MD
QM
DISTANCE
Advances in theoretical and computational chemistry are making it practical to consider fully
first principles (de novo) predictions of important systems and processes in the Chemical, Biological,
and Materials Sciences. Our approach to applying first principles to such systems is to build a
hierarchy of models each based on the results of more fundamental methods but coarsened to make
practical the consideration of much larger length and time scales. Connecting this hierarchy back to
quantum mechanics enables the application of first principles to the coarse levels essential for
practical simulations of complex systems.
We will highlight some recent advances in methodology and will illustrate them with recent
applications related to Nanotechnology, Renewable Energy, Fuel Cells, Batteries, and Water
Sustainability, selected from
 CO2 and H2 storage in MOF, COF, and ZIF reticular systems
 Oxygen reduction reaction (ORR) catalysts with decreased Pt for the fuel cell cathode
 CIGS Solar Cells
 New materials for Li batteries
Excess H2, 77K
10
Excess H2 Uptake (wt%)
COF-108
Nafion
8
6
4
2
0
0
20
40
60
80
100
H2 Pressure (bar)
Pt Particle
Nafion Film of
thickness film
Nafion membrane
Pt nanoparticle
Carbon Primary
Particle or paper (d=40 nm)
Carbon
Atomistic View