Activation of Oxygen on Palladium Nanocluster

A simulation of oxygen adsorption on a palladium nanocluster has been performed using density functional theory. It has been demonstrated that the formation of Pd8O2 complexes occurs according to the dissociation mechanism. The most probable centers of oxygen activation are atoms of metal with excess Pd delta- electron density. The possibility of identifying the oxygen coordination type on a Pd-8 cluster using the IR spectra is discussed.