Influence of PtMo Structure and Composition on the Adsorption Energies, Adsorption Site and Vibrational Frequency of Carbon Monoxide

摘要

Density functional theory periodic slab calculations were carried out for CO adsorption on a series of Mo modified Pt(111) surfaces to provide an insight into the interaction between CO and doped metal surface, an important issue in CO oxidation as well as in promotion and poisoning effects of catalysis. The modification of adsorption properties with respect to those of adsorption on the pure Mo(110) and Pt(111) is described in terms of changes in the adsorption energies, adsorption sites and vibrational properties occurring upon alloying. We believe that the present DFT calculations can provide important information into optimal alloy composition for CO-tolerance, which is not easily obtained by experimental methods.