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• W2085381230 startingPage "064709" @default.
• W2085381230 abstract "This paper reports a systematic study of the effect of CO gas on the chemical composition at the surface of gold-based alloys. Using DFT periodic calculations in presence of adsorbed CO the segregation behavior of group 9-10-11 transition metals (Ag, Cu, Pt, Pd, Ni, Ir, Rh, Co) substituted in semi-infinite gold surfaces is investigated. Although, CO is found to be more strongly adsorbed on (100) than on the (111) surface, the segregation of M impurities is found to be more pronounced on the (111) surface. The results reveal two competitive effects: the effect of M on CO and the effect of CO on M. Thus, on one hand, if M exists on the (100) gold facet, CO would be strongly adsorbed on it. But if M is initially located in the bulk, it would segregate to the (111) facet instead of the (100) in order to bind to CO." @default.
• W2085381230 created "2016-06-24" @default.
• W2085381230 creator A5024881386 @default.
• W2085381230 creator A5048015190 @default.
• W2085381230 creator A5083392558 @default.
• W2085381230 date "2014-08-14" @default.
• W2085381230 modified "2023-10-17" @default.
• W2085381230 title "Density functional theory study of CO-induced segregation in gold-based alloys" @default.
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• W2085381230 doi "https://doi.org/10.1063/1.4891869" @default.
• W2085381230 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25134592" @default.
• W2085381230 hasPublicationYear "2014" @default.
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