First-principles study of hydrogen adsorption on Mo(110)

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	First-principles study of hydrogen adsorption on Mo(110)
	Y. G. Zhou; X. T. Zu; J. L. Nie; H. Y. Xiao
	2008
发表期刊	Chemical Physics
ISSN	0301-0104
卷号	351 期号:1-3 页码:19-26
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.
部门归属	[zhou, y. g.; zu, x. t.; nie, j. l.; xiao, h. y.] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [zu, x. t.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;zu, xt (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;xiaotaozu@yahoo.com
关键词	Density Functional Theory Mo Hydrogen Subsurface Ab-initio Surface Transition Mo Pseudopotentials Energetics H/mo(110) Dynamics H/w(110) Coverage
URL	查看原文
WOS记录号	WOS:000257908200004
引用统计	被引频次：16[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33401
专题	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.