Density functional theory study of CO-induced segregation in gold-based alloys
Identifieur interne : 000117 ( Main/Exploration ); précédent : 000116; suivant : 000118Density functional theory study of CO-induced segregation in gold-based alloys
Auteurs : Adnene Dhouib [Tunisie] ; Hazar Guesmi [France] ; Myriam Sansa [Tunisie]Source :
- Journal of Chemical Physics [ 0021-9606 ] ; 2014-08-14.
English descriptors
- mix :
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.
Url:
DOI: 10.1063/1.4891869
Affiliations:
- France, Tunisie
- Languedoc-Roussillon, Occitanie (région administrative)
- Montpellier
- PRES Sud de France, Université Montpellier 1
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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.</div></front></TEI><affiliations><list><country><li>France</li><li>Tunisie</li></country><region><li>Languedoc-Roussillon</li><li>Occitanie (région administrative)</li></region><settlement><li>Montpellier</li></settlement><orgName><li>PRES Sud de France</li><li>Université Montpellier 1</li></orgName></list><tree><country name="Tunisie"><noRegion><name sortKey="Dhouib, Adnene" sort="Dhouib, Adnene" uniqKey="Dhouib A" first="Adnene" last="Dhouib">Adnene Dhouib</name></noRegion><name sortKey="Sansa, Myriam" sort="Sansa, Myriam" uniqKey="Sansa M" first="Myriam" last="Sansa">Myriam Sansa</name></country><country name="France"><region name="Occitanie (région administrative)"><name sortKey="Guesmi, Hazar" sort="Guesmi, Hazar" uniqKey="Guesmi H" first="Hazar" last="Guesmi">Hazar Guesmi</name></region></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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