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.