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, MEHMET GÖKHAN
(2019)
"Ab initio atomistic thermodynamics modeling of adsorption of oxygen on goldand gold-silver surfaces,"
Turkish Journal of Physics: Vol. 43:
No.
5, Article 7.
https://doi.org/10.3906/fiz-1905-31
Available at:
https://journals.tubitak.gov.tr/physics/vol43/iss5/7
