{"title":"Ab Initio atomistic thermodynamics modeling of adsorption of oxygen on gold and gold-silver surfaces","authors":"M. Sensoy","doi":"10.3906/fiz-1905-31","DOIUrl":null,"url":null,"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.","PeriodicalId":46003,"journal":{"name":"Turkish Journal of Physics","volume":" ","pages":""},"PeriodicalIF":1.4000,"publicationDate":"2019-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.3906/fiz-1905-31","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Turkish Journal of Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3906/fiz-1905-31","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 1
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.
期刊介绍:
The Turkish Journal of Physics is published electronically 6 times a year by the Scientific and Technological Research Council of Turkey (TÜBİTAK) and accepts English-language manuscripts in various fields of research in physics, astrophysics, and interdisciplinary topics related to physics. Contribution is open to researchers of all nationalities.