2013 Spring Symposium
Department of Chemical Engineering
West Lafayette, IN 47907
Abstract — Heterogeneous catalysis and electrocatalysis have, in recent years, contributed significantly to the development of renewable and energy-efficient technologies, ranging from the production of biorenewable fuels to the efficient generation of electricity in fuel cells. Computational techniques, based primarily on Density Functional Theory (DFT) calculations, have, at the same time, played an increasingly important role in scientific and engineering studies of these catalytic processes. These techniques have permitted the elucidation of fundamental catalytic reaction mechanisms and, in some cases, have contributed to the computational design of new catalysts.
In this talk, I will describe some recent developments in the use of DFT-based analyses to describe trends in the science and engineering of interfacial catalysis. Drawing on examples in both heterogeneous catalysis and electrocatalysis, I will outline some simple strategies for computational analysis of complex catalytic reaction networks and will show how, by taking advantage of fundamental correlations between the thermodynamics and kinetics of the relevant reacting species, it is often possible to describe reactivity trends in terms of simple volcano plots. I will demonstrate the application of these trends-based analyses to traditional concepts of catalytic activity and will further illustrate how important questions of catalyst selectivity and electrochemical corrosion may further be addressed. Next, I will describe how it is now becoming possible, using novel extensions of bond order conservation theories, to understand and describe trends in complex biocatalytic reaction networks that have previously been beyond the reach of electronic structure calculations. I will close with a discussion of a novel heterogeneous catalytic and electrocatalytic materials, including bifunctional materials, to which these techniques may be applied in the future.