Oxidation of small gas phase Pd clusters: A density functional study (original) (raw)

The adsorption sites of O 2 on neutral Pd N clusters (N = 1-4) were studied using spin density functional theory. Only for Pd 1 O 2 molecular adsorption is found to be favorable. For Pd 2-4 O 2 dissociative adsorption with the oxygen sitting on Pd bridge sites is preferred. Most Pd clusters remain in the same high spin states found for pure gas phase Pd clusters. Only the ground state of Pd 4 O 2 increase its spin from a triplet to a quintet state. For molecular adsorption the O-O bond gets activated to a superoxo-like state.