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

被引：15

作者：

Yang, Zongxian ^{[1
,2
]}

Zhang, Yanxing ^{[1
]}

Wang, Jinlong ^{[1
]}

Ma, Shuhong ^{[1
]}

机构：

[1] Henan Normal Univ, Coll Phys & Informat Engn, Xinxiang 453007, Henan, Peoples R China

[2] Henan Key Lab Photovolta Mat, Xinxiang 453007, Peoples R China

来源：

PHYSICS LETTERS A | 2011年 / 375卷 / 35期

基金：

中国国家自然科学基金;

关键词：

First-principles calculation; Core-shell nanoparticles; Ni@Pt12; Oxygen reduction reaction; TOTAL-ENERGY CALCULATIONS; ELASTIC BAND METHOD; O-2; ADSORPTION; PT(111); NI; DIFFUSION; OXIDATION; SURFACE; DISSOCIATION;

D O I：

10.1016/j.physleta.2011.07.003

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The adsorption, diffusion and dissociation properties of O-2 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 O-2, as well as the adsorption and diffusion of the atomic O (the dissociation product of O-2), 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. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：3142 / 3148

页数：7

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