Theoretical/Computational Tools for Energy-Relevant Catalysis

Personnel

Project Leader(s):
James Evans, Mark Gordon

Principal Investigators:
James Evans, Mark Gordon

Overview

This project will develop new strategies for and integrated combinations of electronic structure analysis and statistical mechanical, coarse-grained, and multi-scale modeling approaches to treat energy-relevant heterogeneous catalytic systems. Currently, there is a lack of effective molecular-level modeling for overall catalytic reaction processes and a critical need to incorporate high-level energetics for predictivity. Essential to these efforts will be the development of novel new approaches in not only theoretical chemistry and materials science (BES), but also computational science and applied mathematics (ASCR).  Applications motivating the work include analysis of catalysis in mesoporous oxides and catalysis on metal surfaces and supported metal nanoclusters.

This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences and by the U.S. Department of Energy, Office of Advanced Scientific Computing Research through the Ames Laboratory.   The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358.

Publications