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Author Dhifallah, Marwa ♦ Dhouib, Adnene ♦ Aldulaijan, Sarah ♦ Renzo, Francesco D. I. ♦ Guesmi, Hazar
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ADSORPTION ♦ COBALT ♦ COPPER ALLOYS ♦ CRYSTAL STRUCTURE ♦ DENSITY FUNCTIONAL METHOD ♦ ELECTRONIC STRUCTURE ♦ EXPERIMENTAL DATA ♦ GOLD ALLOYS ♦ OXYGEN ♦ SEGREGATION ♦ STRONG INTERACTIONS ♦ SURFACES
Abstract The surface composition of bimetallics can be strongly altered by adsorbing molecules where the metal with the strongest interaction with the adsorbate segregates into the surface. To investigate the effect of reactive gas on the surface composition of Au–Cu alloy, we examined by means of density functional theory to study the segregation behavior of copper in gold matrices. The adsorption mechanisms of CO, NO, and O{sub 2} gas molecules on gold, copper, and gold-copper low index (111), (100), and (110) surfaces were analyzed from energetic and electronic points of view. Our results show a strong segregation of Cu toward the (110) surface in the presence of all adsorbed molecules. Interestingly, the Cu segregation toward the (111) and (100) surface could occur only in the presence of CO and at a lower extent in the presence of NO. The analysis of the electronic structure highlights the different binding characters of adsorbates inducing the Cu segregation.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-07-14
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 145
Issue Number 2


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