Ab initio atomistic thermodynamics modeling of adsorption of oxygen on gold and gold-silver surfaces
TURKISH JOURNAL OF PHYSICS, cilt.43, sa.5, ss.502-515, 2019 (ESCI, Scopus, TRDizin)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 43 Sayı: 5
- Basım Tarihi: 2019
- Doi Numarası: 10.3906/fiz-1905-31
- Dergi Adı: TURKISH JOURNAL OF PHYSICS
- Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus, TR DİZİN (ULAKBİM)
- Sayfa Sayıları: ss.502-515
- Recep Tayyip Erdoğan Üniversitesi Adresli: Evet
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.