Improved oxygen reduction activity on the Ih Cu@Pt core–shell nanoparticles

The adsorption, diffusion and dissociation properties of O2, as well as adsorption and diffusion properties of O on the Ih Cu@Pt12 core–shell nanoparticle are studied using the ab initio density functional theory (DFT) calculations. It is found that the O2 can easily dissociate and the O can easily diffuse on the Ih Cu@Pt12 with much lower barriers as compared those on the Pt(1 1 1) surface, which demonstrates the much higher oxygen reduction activity of the Ih Cu@Pt12 core–shell nanoparticles.