title: Similarities and differences on the molecular mechanism of CO oxidation on Rh(111) and bimetallic RhCu(111) surfaces.
abstract: The reaction between adsorbed CO and atomic O on various sites of Rh(111) and on the bimetallic RhCu(111) surface has been investigated by first principles density functional theory using slab models. The most likely reaction pathway for CO oxidation on Rh(111) involves probably migration of atomic oxygen from fcc to hcp sites. On the bimetallic surface the mechanism is similar, although depending on the type of bimetallic site a reduction of the energy barrier is predicted. Consequences for the NO reduction by CO reaction are analyzed.
authors.affiliation: Departament de Química Física i Centre Especial de Recerca en Química Teòrica, Universitat de Barcelona i Parc Científic de Barcelona, C/Martí i Franquès 1, 08028, Barcelona, Spain.
authors.forename: Silvia
authors.initials: S
authors.lastname: González
authors.forename: Carmen
authors.initials: C
authors.lastname: Sousa
authors.forename: Francesc
authors.initials: F
authors.lastname: Illas
mesh_terms: D002248:Carbon Monoxide / Q000737:chemistry*; D003198:Computer Simulation; D003300:Copper / Q000737:chemistry*; D007554:Isotopes / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D012238:Rhodium / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D007554:Isotopes; D003300:Copper; D002248:Carbon Monoxide; D012238:Rhodium