WEDNESDAY, FEBRUARY 15, 2006
8500 BOELTER PENTHOUSE

Heterogeneous Catalyst Modeling and Screening from First Principles

Dr. Jeff Greeley

Center for Atomic-scale Materials Physics/NanoDTU, Department of Physics
Technical University of Denmark
DK-2800 Kongens Lyngby, Denmark

Abstract

The use of Density Functional Theory (DFT) methods to study chemical reactivity on metal surfaces is now a vigorous area of inquiry within the field of heterogeneous catalysis.  DFT has been used to study systems ranging from zeolites to electrocatalysts, and tremendous fundamental insights have resulted from these investigations.  However, in spite of the proven usefulness of these computational methods for the study of metal surface chemistry, to date very few efforts have been made to use them to actually screen and design new catalytic materials.

In this talk, I describe a general strategy for using DFT calculations to look for new catalysts.  The scheme includes the development of basic catalytic activity models, the use of DFT calculations to evaluate the catalytic activity of hundreds of transition metal alloys, the estimation of the stability of promising alloys, and the experimental testing of the best candidates.  The application of this screening approach to two reactions of interest in the study of fuel cells, oxygen reduction and hydrogen evolution, is described, and the extension of the technique to other catalytic systems is discussed.