Article ID Journal Published Year Pages File Type
1859430 Physics Letters A 2011 7 Pages PDF
Abstract

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.

Related Topics
Physical Sciences and Engineering Physics and Astronomy Physics and Astronomy (General)
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