CONICET | Buscador de Institutos y Recursos Humanos

Adsorption and dissociation of carbon monoxide on metal clusters M 13 (M = Ag, Co, Cu, Fe, Ni and Ru), has beenstudied. Structure stabilities of metal clusters, adsorption sites, adsorption energies and the activation energiesfor the dissociation of CO were determined using density functional theory. Cohesive and binding energies ofmetal atoms in M 13 clusters of studied metals were calculated, showing the different strength interaction of metalatoms in each particle. Three active adsorption sites on the M 13 particles studied have been identified, showingthat CO adsorption with covalent nature can occur on different sites depending of the metal cluster. Chargedensity difference in the M 13 -CO interaction on all the adsorption sites of all metal clusters showed a strongaccumulation of charge density in the MeC bonding. Of the group of metal cluster modeled, Ru 13 , Cu 13 and Co 13present higher adsorption energies. On the other hand, Fe 13 , Co 13 and Ru 13 present lower activation energies. Inall cases, endothermic behavior of CO dissociation was observed. The initial stages of CO interaction with severalmetal clusters, in comparison with metal surfaces, is presented.