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 Pd 8 O 2 complexes occurs according to the dissociation mechanism. The most probable centers of oxygen activation are atoms of metal with excess Pd δ− electron density. The possibility of identifying the oxygen coordination type on a Pd 8 cluster using the IR spectra is discussed.