title: Effect of subsurface oxygen on the reactivity of the Ag(111) surface.
abstract: Periodic, self-consistent, density functional theory calculations have been performed to demonstrate that subsurface oxygen (O(sb)) dramatically increases the reactivity of the Ag(111) surface. O(sb) greatly facilitates the dissociation of H2, O2, and NO and enhances the binding of H, C, N, O, O2, CO, NO, C2H2, and C2H4 on the Ag(111) surface. This effect originates from an O(sb)-induced upshift of the d-band center of the Ag surface and becomes more pronounced at higher O(sb) coverage. Our findings point to the important role that near-surface impurities, such as O(sb), can play in determining the thermochemistry and kinetics of elementary steps catalyzed by transition metal surfaces.
authors.affiliation: Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.
authors.forename: Ye
authors.initials: Y
authors.lastname: Xu
authors.forename: Jeff
authors.initials: J
authors.lastname: Greeley
authors.forename: Manos
authors.initials: M
authors.lastname: Mavrikakis
mesh_terms: D000327:Adsorption; D018360:Crystallography, X-Ray; D008956:Models, Chemical; D008958:Models, Molecular; D010100:Oxygen / Q000737:chemistry*; D012834:Silver / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D012834:Silver; D010100:Oxygen