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To help provide insight into the remarkable catalytic behavior of theoxygen/silver system for heterogeneous oxidation reactions, purely sub-surfaceoxygen, and structures involving both on-surface and sub-surface oxygen, aswell as oxide-like structures at the Ag(111) surface have been studied for awide range of coverages and adsorption sites using density-functional theory.Adsorption on the surface in fcc sites is energetically favorable for lowcoverages, while for higher coverage a thin surface-oxide structure isenergetically favorable. This structure has been proposed to correspond to theexperimentally observed (4x4) phase. With increasing O concentrations, thickeroxide-like structures resembling compressed Ag2O(111) surfaces areenergetically favored. Due to the relatively low thermal stability of thesestructures, and the very low sticking probability of O2 at Ag(111), theirformation and observation may require the use of atomic oxygen (or ozone, O3)and low temperatures. We also investigate diffusion of O into the sub-surfaceregion at low coverage (0.11 ML), and the effect of surface Ag vacancies in theadsorption of atomic oxygen and ozone-like species. The present studies,together with our earlier investigations of on-surface andsurface-substitutional adsorption, provide a comprehensive picture of thebehavior and chemical nature of the interaction of oxygen and Ag(111), as wellas of the initial stages of oxide formation.

Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation