title: Origin of the different activity and selectivity toward hydrogenation of single metal Au and Pt on TiO2 and bimetallic Au-Pt/TiO2 catalysts.
abstract: To improve the activity of Au/TiO(2) catalysts toward hydrogenation without decreasing chemoselectivity, a number of isolated and supported Au, Pt, and Au-Pt nanoparticles have been investigated by means of density functional theory (DFT) calculations. H(2) dissociation on Pt and Au-Pt nanoparticles is considerably faster than that on Au, because H(2) adsorption on Pt atoms is dissociative and no activation barriers are involved. The high chemoselectivity of Au/TiO(2) catalysts does not exist in Pt/TiO(2) catalysts no matter how small the Pt particles are, but can be preserved in Au-Pt/TiO(2) catalysts if the Au/Pt ratio is high enough as to keep Pt atoms isolated and not at the active metal-support interface.
authors.affiliation: Instituto de Tecnología Química (UPV-CSIC), Universidad Politécnica de Valencia, Consejo Superior de Investigaciones Científicas, Avenida de los Naranjos s/n, 46022 Valencia, Spain.
authors.forename: Mercedes
authors.initials: M
authors.lastname: Boronat
authors.forename: Avelino
authors.initials: A
authors.lastname: Corma