| Abstract
| - Periodic, self-consistent, density functional theory calculations have been performed todemonstrate 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 thed-band center of the Ag surface and becomes more pronounced at higher O(sb) coverage. Our findingspoint to the important role that near-surface impurities, such as O(sb), can play in determining thethermochemistry and kinetics of elementary steps catalyzed by transition metal surfaces.
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