Turkish Journal of Physics
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.
DOI
10.3906/fiz-1905-31
Keywords
Density functional theory, atomistic thermodynamics model, oxidation, transition metal surfaces
First Page
502
Last Page
515
Recommended Citation
ŞENSOY, M. G (2019). Ab initio atomistic thermodynamics modeling of adsorption of oxygen on goldand gold-silver surfaces. Turkish Journal of Physics 43 (5): 502-515. https://doi.org/10.3906/fiz-1905-31
