Two gold surfaces and a cluster with remarkable reactivity for CO oxidation, a density functional theory study

Abstract

We calculate the energetics of CO oxidation on extended surfaces of particular structures chosen to maximize their reactivity towards either O 2 dissociation, after which CO + O to CO2 is a facile reaction, or to CO2 from molecular O2 and CO. We identified two configurations of Au atoms for which the energetics of these reactions are feasible. A site consisting of four Au atoms in a square geometry appears well suited for dissociating oxygen. A Au38 cluster exposing this site provides the most favourable energetics for the CO oxidation. © 2011 The Author(s).