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


Sensoy M. G.

TURKISH JOURNAL OF PHYSICS, cilt.43, ss.502-515, 2019 (ESCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 43 Konu: 5
  • Basım Tarihi: 2019
  • Doi Numarası: 10.3906/fiz-1905-31
  • Dergi Adı: TURKISH JOURNAL OF PHYSICS
  • Sayfa Sayıları: ss.502-515

Özet

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.