Turkish Journal of Physics
Ab initio atomistic thermodynamics modeling of adsorption of oxygen on goldand gold-silver surfaces
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.
Density functional theory, atomistic thermodynamics model, oxidation, transition metal surfaces
ŞENSOY, MEHMET GÖKHAN
"Ab initio atomistic thermodynamics modeling of adsorption of oxygen on goldand gold-silver surfaces,"
Turkish Journal of Physics: Vol. 43:
5, Article 7.
Available at: https://journals.tubitak.gov.tr/physics/vol43/iss5/7