The adsorption, diffusion and dissociation of O2 on Pt-skin Pt3Ni(1 1 1): A density functional theory study

The adsorption, diffusion and dissociation of O2 on the Pt-skin Pt3Ni(1 1 1) surface were investigated using the ab initio density functional theory (DFT) calculation. The adsorption of O2 is less stable and the diffusion and dissociation of the adsorbed O2 are weakened as compared to those on the Pt(1 1 1) surface. The mechanism for the high oxygen reduction reaction (ORR) activity of the Pt3Ni(1 1 1) surface is attributed to the weakening the adsorption of OH and other oxygenous intermediates produced by ORR, which therefore alleviates the poisoning to the catalyst.