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Title: First-principles study of Au–Cu alloy surface changes induced by gas adsorption of CO, NO, or O{sub 2}

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.

Authors:
 [1];  [2]; ;  [3]; ;  [1]
  1. Institut Charles Gerhardt Montpellier, UMR5253 UM/CNRS/ENSCM, 8 Rue de l’Ecole Normale, 34296 Montpellier (France)
  2. (Tunisia)
  3. College of Science, Department of Chemistry, University of Dammam, Dammam (Saudi Arabia)
Publication Date:
OSTI Identifier:
22675974
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 2; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 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

Citation Formats

Dhifallah, Marwa, Université de Gabes, Unité de recherche environnement, Catalyse et Analyse des Procédés, 6072 Gabes, Dhouib, Adnene, Aldulaijan, Sarah, Renzo, Francesco D.I., and Guesmi, Hazar, E-mail: hazar.guesmi@enscm.fr. First-principles study of Au–Cu alloy surface changes induced by gas adsorption of CO, NO, or O{sub 2}. United States: N. p., 2016. Web. doi:10.1063/1.4955104.
Dhifallah, Marwa, Université de Gabes, Unité de recherche environnement, Catalyse et Analyse des Procédés, 6072 Gabes, Dhouib, Adnene, Aldulaijan, Sarah, Renzo, Francesco D.I., & Guesmi, Hazar, E-mail: hazar.guesmi@enscm.fr. First-principles study of Au–Cu alloy surface changes induced by gas adsorption of CO, NO, or O{sub 2}. United States. doi:10.1063/1.4955104.
Dhifallah, Marwa, Université de Gabes, Unité de recherche environnement, Catalyse et Analyse des Procédés, 6072 Gabes, Dhouib, Adnene, Aldulaijan, Sarah, Renzo, Francesco D.I., and Guesmi, Hazar, E-mail: hazar.guesmi@enscm.fr. Thu . "First-principles study of Au–Cu alloy surface changes induced by gas adsorption of CO, NO, or O{sub 2}". United States. doi:10.1063/1.4955104.
@article{osti_22675974,
title = {First-principles study of Au–Cu alloy surface changes induced by gas adsorption of CO, NO, or O{sub 2}},
author = {Dhifallah, Marwa and Université de Gabes, Unité de recherche environnement, Catalyse et Analyse des Procédés, 6072 Gabes and Dhouib, Adnene and Aldulaijan, Sarah and Renzo, Francesco D.I. and Guesmi, Hazar, E-mail: hazar.guesmi@enscm.fr},
abstractNote = {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.},
doi = {10.1063/1.4955104},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 2,
volume = 145,
place = {United States},
year = {2016},
month = {7}
}