Activation of Oxygen on Palladium Nanocluster

摘要

A simulation of oxygen adsorption on a palladium nanocluster has been performed using density functional theory. It has been demonstrated that the formation of Pd_8O_2 complexes occurs according to the dissociation mechanism. The most probable centers of oxygen ctivation are atoms of metal with excess Pdδ–electron density. The possibility of identifying the oxygen coordination type on a Pd_8 cluster using the IR spectra is discussed.