Density functional study of NO binding on small AgnPdm (n + m ⩽ 5) clusters

Density functional theory calculations were performed to investigate the binding of NO on small AgnPdm clusters (n + m ⩽ 5). NO prefers binding to Pd site when both Ag and Pd atoms co-exist in the cluster. Generally the binding energies increase as the Pd composition increases for the given cluster size. The most probable dissociation channels and the corresponding dissociation energies for the most stable AgnPdm and AgnPdmNO clusters are determined. Our calculation suggests that AgnPdm may react with NO dissociatively by ejecting metal monomer or dimer. The binding site is the most sensitive factor to the N–O stretching frequency shifts.