Density functional study of CO binding on small Ag n Pd m clusters

Abstract: Density functional theory calculations were carried out for CO binding on small Ag n Pd m clusters (n + m ⩽4). CO binds to Pd sites much stronger than Ag sites. Generally the CO binding energy increases with the Pd content increasing for the given cluster size. The binding site is the most sensitive factor to the C–O stretching frequency shifts. The binding energy correlates roughly with the magnitude of the metal–C–O frequency. Our calculation suggests that Ag n Pd m may react with CO dissociatively by ejecting Ag monomer or dimer. [Copyright &y& Elsevier]