Ab initio atomistic thermodynamics modeling of adsorption of oxygen on gold and gold-silver surfaces


Abstract: A theoretical study of oxygen adsorption on gold and gold-silver surfaces by means of density functional theory (DFT) calculations with an atomistic thermodynamic model is performed. The (111) and (211) facets of gold and gold-silver alloy surfaces are considered, and their stabilization is discussed upon adsorption of oxygen depending on O and Ag coverage. The details of how the DFT-based atomistic thermodynamic model can apply to the transition metal surface are also presented in this work.

Keywords: Density functional theory, atomistic thermodynamics model, oxidation, transition metal surfaces

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