González Silvia, Sousa Carmen, Illas Francesc
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.
Phys Chem Chem Phys. 2007 Jun 14;9(22):2877-85. doi: 10.1039/b701024a. Epub 2007 Apr 10.
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.
