Adsorption and dissociation of CO on metal clusters

SEBASTIÁN AMAYA RONCANCIO; LUIS REINAUDI; MARÍA CECILIA GIMÉNEZ

Materials Today Communications

Elsevier

Lugar: Ámsterdam; Año: 2020 vol. 24

2352-4928

Adsorption and dissociation of carbon monoxide on metal clusters M13 (M=Ag, Co, Cu, Fe, Ni and Ru), has been studied. Structure stabilities of metal clusters, adsorption sites, adsorption energies and the activation energies for the dissociation of CO were determined using density functional theory. Cohesive and binding energies of metal atoms in M13 clusters of studied metals were calculated, showing the different strength interaction of metal atoms in each particle. Three active adsorption sites on the M13 particles studied have been identified, showing that CO adsorption with covalent nature can occur on different sites depending of the metal cluster. Charge density difference in the M13-CO interaction on all the adsorption sites of all metal clusters showed a strong accumulation of charge density in the MeC bonding. Of the group of metal cluster modeled, Ru13, Cu13 and Co13 present higher adsorption energies. On the other hand, Fe13, Co13 and Ru13 present lower activation energies. In all cases, endothermic behavior of CO dissociation was observed. The initial stages of CO interaction with severalmetal clusters, in comparison with metal surfaces, is presented.