title: Reaction of N2O and CO Catalyzed with Small Copper Clusters: Mechanism and Design.
abstract: Highly active catalytic clusters are observed during the reaction mechanism study of the copper cluster Cux(x = 4-15) catalyzed N2O + CO → N2+ CO2reaction. It was shown that N2O adsorbs on the copper cluster without an activation barrier and the nitrogen-oxygen bond is broken during the next step. The analysis of the chemical bonding showed that the oxide ion formation is an important driving force of the reaction. Among the different clusters Cu12was the most active as the nitrogen-oxygen bond is cleaved without an energy barrier, while the nitrogen molecule is eliminated. It was shown that the resulting copper oxide cluster is reduced easily with carbon-monoxide. The elimination of the thus formed carbon-dioxide is thermodynamically a highly favored process, even at low temperature. Thus, Cu12cluster is a potentially highly active catalyst at ambient condition for the N2O + CO → N2+ CO2reaction.
authors.affiliation: Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics , Budapest 1111, Hungary.
authors.forename: Júlia
authors.initials: J
authors.lastname: Barabás
authors.affiliation: Furukawa Electric Institute of Technology , Budapest 1158, Hungary.
authors.forename: Tibor
authors.initials: T
authors.lastname: Höltzl