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Ab Initio Atomistic Thermodynamics Modeling Of Adsorption Of Oxygen On Goldand Gold-Silver Surfaces, Mehmet Gökhan Şensoy
Ab Initio Atomistic Thermodynamics Modeling Of Adsorption Of Oxygen On Goldand Gold-Silver Surfaces, Mehmet Gökhan Şensoy
Turkish Journal of Physics
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.