Studying electrode surface reactions using DFT

FUEL 226

Matthew P. Hyman, and J. Will Medlin, Department of Chemical and Biological Engineering, University of Colorado, ECCH 111 UCB 424, Boulder, CO 80309
Surface processes at electrode | electrolyte interfaces are considerably more difficult to study than those at metal | vacuum interfaces. Many traditional UHV surface science techniques cannot be used in electrochemical environments. Studies of electrocatalytic reactions rely heavily on potentiostatic methods rather than surface probes. Thus, mechanistic information is more difficult to obtain for electrocatalytic reactions. With the expanding capabilities of modern computers, use of ab-initio computational techniques to the study of electrochemical interfaces is now feasible. Although numerous challenges remain, computational methods such as density functional theory (DFT) promise to uncover surface information that remains hidden to experimental methods.

In this talk, we will present one approach to modeling the electrocatalytic oxygen reduction reaction on a Pt(111) model catalyst. Additionally, we will discuss how the theoretical surface science results can be used to interpret experimental data, and how the understanding of electrocataylic processes can be aided with DFT.