中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
First-principles study of hydrogen adsorption on Mo(110)

文献类型:期刊论文

作者Y. G. Zhou ; X. T. Zu ; J. L. Nie ; H. Y. Xiao
刊名Chemical Physics
出版日期2008
卷号351期号:1-3页码:19-26
关键词density functional theory Mo hydrogen subsurface ab-initio surface transition mo pseudopotentials energetics h/mo(110) dynamics h/w(110) coverage
ISSN号0301-0104
中文摘要First-principles calculations based on density functional theory-generalized gradient approximation method have been performed for hydrogen (H) adsorption on Mo(110) surface. For various coverages, the hollow (hol) site was found to be the most stable binding site. The adsorption energy of this site was slightly increased as the increasing of hydrogen coverage. Subsurface (sub) occupation at low and rnedium coverages was ruled out while it became to be stable at the coverage of 1 ML. This is also supported by the potential energy surface (PES) study for hydrogen diffusing from hol to sub site. It's interesting to find a surface reconstruction at the coverage of 1 ML, which is characterized by the lateral shift ofthe topmost layer for the sub adsorption. At higher coverage, the local density ofstates (LDOS) analysis showed that a new peak was clearly visible which was ascribed to a surface state induced by hydrogen adsorption. This surface state was mostly localized on the hydrogen atom and the first Mo layer, implying the hybridization of the hydrogen 1 s states and the Mo metal states. (c) 2008 Elsevier B.V. All rights reserved.
原文出处://WOS:000257908200004
公开日期2012-04-13
源URL[http://210.72.142.130/handle/321006/33401]  
专题金属研究所_中国科学院金属研究所
推荐引用方式
GB/T 7714
Y. G. Zhou,X. T. Zu,J. L. Nie,et al. First-principles study of hydrogen adsorption on Mo(110)[J]. Chemical Physics,2008,351(1-3):19-26.
APA Y. G. Zhou,X. T. Zu,J. L. Nie,&H. Y. Xiao.(2008).First-principles study of hydrogen adsorption on Mo(110).Chemical Physics,351(1-3),19-26.
MLA Y. G. Zhou,et al."First-principles study of hydrogen adsorption on Mo(110)".Chemical Physics 351.1-3(2008):19-26.

入库方式: OAI收割

来源:金属研究所

浏览0
下载0
收藏0
其他版本

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。