First-principles study on the Ni@Pt12 Ih core–shell nanoparticles: A good catalyst for oxygen reduction reaction

The adsorption, diffusion and dissociation properties of O2 on the icosahedron (Ih) Ni@Pt12 core–shell nanoparticle were investigated using the ab initio density functional theory calculations. It is found that, compared with the Pt(111) surface, the Ih Ni@Pt12 core–shell nanoparticle can enhance the adsorption, diffusion and dissociation of O2, as well as the adsorption and diffusion of the atomic O (the dissociation product of O2), and therefore serve as a good catalyst for oxygen reduction reaction. Our study gives a reasonable theoretical explanation to the high catalytic activity of the Ni@Pt core–shell nanoparticles for the oxygen reduction reaction.

► The Ni core can enhance the stability of the Ih Ni@Pt12 core–shell nanoparticle.
► O2 prefers the top–bridge–top configuration on the Ih Ni@Pt12.
► The Ih Ni@Pt12 can enhance the adsorption, diffusion and the dissociation of O2.
► The Ih Ni@Pt12 can serve as a good catalyst for the oxygen reduction reaction.