Density functional theory study of CO-induced segregation in gold-based alloys | Zendy

Myriam Sansa | Zendy; Adnène Dhouib | Zendy; Hazar Guesmi | Zendy

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Density functional theory study of CO-induced segregation in gold-based alloys

Author(s) -

Myriam Sansa,

Adnène Dhouib,

Hazar Guesmi

Publication year - 2014

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4891869

Subject(s) - adsorption , density functional theory , transition metal , facet (psychology) , materials science , impurity , gold alloys , crystallography , chemical physics , chemistry , computational chemistry , metallurgy , catalysis , alloy , psychology , social psychology , biochemistry , organic chemistry , personality , big five personality traits

International audienceThis 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

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