First-principles calculations on the role of Ni-doping in Cun clusters: From geometric and electronic structures to chemical activities towards CO2

被引：27

作者：

Han, S. L. ^{[1
]}

Xue, Xinlian ^{[1
]}

Nie, X. C. ^{[1
]}

Zhai, H. ^{[1
]}

Wang, F. ^{[1
]}

Sun, Q. ^{[1
]}

Jia, Yu ^{[1
]}

Li, S. F. ^{[1
]}

Guo, Z. X. ^{[2
]}

机构：

[1] Zhengzhou Univ, Sch Phys & Engn, Zhengzhou 450001, Peoples R China

[2] UCL, Dept Chem, London WC1H 0AJ, England

来源：

PHYSICS LETTERS A | 2010年 / 374卷 / 42期

基金：

英国工程与自然科学研究理事会; 美国国家科学基金会;

关键词：

First-principles calculation; Electronic structure; Bimetallic cluster; d-Band center; Chemical activity towards CO2; METHANOL SYNTHESIS; SURFACE SEGREGATION; SHELL STRUCTURE; ADSORPTION; SPECTROSCOPY; H-2; NANOCLUSTERS; DISSOCIATION; ACTIVATION; TRANSITION;

D O I：

10.1016/j.physleta.2010.08.068

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

First-principles calculations have been applied to investigate the role of Ni-doping in modifying the geometric and electronic structures of Cu-n clusters (n = 1-12), and the chemical activity of clusters towards CO2. The results reveal that Ni-doping introduces a significant modulation of the electronic structures, such as the density of states. HOMO-LUMO gaps and the d-band centers, which dominate their chemical activities towards CO2 adsorption. Our findings contribute valuable information for high efficient Cu-Ni alloy nano-catalyst design. (c) 10 Published by Elsevier B.V.

引用

页码：4324 / 4330

页数：7

共 35 条

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