(177d) Perspectives On Catalyst Modeling and Design From First Principles

Greeley, J., Purdue University

The rational design of improved heterogeneous catalysts has long been a goal of chemical engineering science, and recent advances in molecular-scale modeling of catalyst surfaces have brought this tantalizing goal closer to reality.  In this presentation, I will review selected developments in the field of periodic electronic structure theory and catalyst modeling that have enabled the efficient determination of reactivity trends on transition metal and alloy surfaces, with concomitant prediction of improved catalysts for certain industrially significant reactions.  I will briefly illustrate these ideas with a few case studies taken from the literature and from our own work in this area, and I will close with a description of future developments that could facilitate the broader adoption of computational catalyst screening and design techniques in the chemical sciences professions.