First-principles study on the Ni@Pt12 Ih core-shell nanoparticles: A good catalyst for oxygen reduction reaction |
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| Authors: | Zongxian Yang Yanxing ZhangJinlong Wang Shuhong Ma |
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| Institution: | a College of Physics and Information Engineering, Henan Normal University, Xinxiang, Henan, 453007, People?s Republic of China
b Henan Key Laboratory of Photovoltaic Materials, Xinxiang, 453007, People?s Republic of China |
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| 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. |
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| Keywords: | First-principles calculation Core-shell nanoparticles Ni@Pt12 Oxygen reduction reaction |
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