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


Sensoy M. G.

TURKISH JOURNAL OF PHYSICS, vol.43, no.5, pp.502-515, 2019 (Journal Indexed in ESCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 43 Issue: 5
  • Publication Date: 2019
  • Doi Number: 10.3906/fiz-1905-31
  • Title of Journal : TURKISH JOURNAL OF PHYSICS
  • Page Numbers: pp.502-515

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.