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

Authors : Mehmet Gökhan ŞENSOY

Pages : 502-515

View : 19 | Download : 10

Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :A theoretical study of oxygen adsorption on gold and gold-silver surfaces by means of density functional theory insert ignore into journalissuearticles values(DFT); calculations with an atomistic thermodynamic model is performed. The insert ignore into journalissuearticles values(111); and insert ignore into journalissuearticles values(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