MATERIALS SCIENCE COLLOQUIUM

Refreshments will be served at 10:45 a.m.

ABSTRACT: Recent advances in Density Functional Theory treatments of interfacial processes, together with corresponding improvements in computer hardware, have begun to open up important new avenues for both the fundamental understanding of materials properties and the prediction of improved materials from first principles. In this talk, I will suggest that there is often a natural progression of computational materials analysis that begins with the development of fundamental understanding through detailed investigations of specific systems and ends with combinatorial screening efforts that, in some cases, result in the identification of materials with enhanced properties. Drawing upon several examples from our work over the past several years in the fields of electrocatalysis, heterogeneous catalysis, and energy storage, I will illustrate how some systems are sufficiently well understood to enable materials screening and improved materials identification, while many more require further study and model development. In the latter cases, I will suggest strategies by which sufficient fundamental knowledge might be obtained to permit computational materials screening, and I will describe a few strategies that could accelerate the development of this level of understanding for general catalytic systems.