Hydrogen molecule adsorption of W and W-Mo clusters studied by density functional theory

DONG Lan JANG Shubin CHENG Qiong DU Yang YANG Yong MA Junge

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Hydrogen molecule adsorption of W and W-Mo clusters studied by density functional theory

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- Hydrogen molecule adsorption of W and W-Mo clusters studied by density functional theory
- NUCLEAR TECHNIQUES Vol. 34, Issue 10, (2011)
- 作者机构：
  
  中国工程物理研究院核物理与化学研究所
- 作者简介：
- 基金信息：
- DOI：
  CLC： O641.1
- Published：01 October 2011
- 稿件说明：
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[1]董兰,蒋树斌,成琼,杜阳,杨勇,马俊格.W及W-Mo团簇吸附H_2分子的密度泛函研究[J].核技术,2011,34(10):796-800.

DONG Lan JANG Shubin CHENG Qiong DU Yang YANG Yong MA Junge. Hydrogen molecule adsorption of W and W-Mo clusters studied by density functional theory[J]. Nuclear techniques, 2011, 34(10): 796-800.
[1]董兰,蒋树斌,成琼,杜阳,杨勇,马俊格.W及W-Mo团簇吸附H_2分子的密度泛函研究[J].核技术,2011,34(10):796-800. DOI：

DONG Lan JANG Shubin CHENG Qiong DU Yang YANG Yong MA Junge. Hydrogen molecule adsorption of W and W-Mo clusters studied by density functional theory[J]. Nuclear techniques, 2011, 34(10): 796-800. DOI：

摘要

采用密度泛函广义梯度近似（GGA）的PW91方法

用全电子基组DNP对Wn（n=2–5）及W-Mo团簇几何结构进行优化

计算团簇电子结构参数

考察H2分子在W团簇上的吸附行为

并计算W4、W2Mo2团簇吸附H2分子的Mulliken电荷布居。结果表明:Wn（n=2–5）团簇为共价性成键特点

吸附H2分子的吸附能在0.02068 eV–1.9552 eV之间;Fukui指数分析发现合适的W、Mo比例

可降低团簇活性;Mulliken电荷布居说明H2分子在W-Mo团簇上的吸附不稳定。

Abstract

The geometric structures and electronic property of the clusters Wn(n=2–5) and W-Mo were investigated by using(GGA)PW91/DNP based on density functional theory(DFT).H2 adsorption of W clusters was studied.Mulliken charge population analysis before and after H2 adsorption on W4 and W2Mo2 clusters was calculated.The results show that Wn(n=2–5) clusters are covalence.Adsorption energy range is from 0.02068 to 1.9552 eV.Fukui indices show that activated energy can be reduced if W and Mo are in proper proportion.Mulliken charge population analysis shows that W-Mo clusters adsorb H2 unsteadily.

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