Adsorption of water molecule on (001) and (110) surfaces of MgH2

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	Adsorption of water molecule on (001) and (110) surfaces of MgH2
	J. H. Dai; Y. Song; R. Yang
	2011
发表期刊	Surface Science
ISSN	0039-6028
卷号	605 期号:13-14 页码:1224-1229
摘要	First principle calculations have been performed to explore the adsorption characteristics of water molecule on (001) and (110) surfaces of magnesium hydride. The stable adsorption configurations of water molecule on the surfaces of MgH2 were identified by comparing the total energies of different adsorption states. The (110) surface shows a higher reactivity with H2O molecule owing to the larger adsorption energy than the (001) surface, and the adsorption mechanisms of water molecule on the two surfaces were clarified from electronic structures. For both (001) and (110) surface adsorptions, the Op orbitals overlapped with the Mg s and p orbitals leading to interactions between O and Mg atoms and weakening the O-H bonds in water molecule. Due to the difference of the bonding strength between O and Mg atoms in the (001) and (110) surfaces, the adsorption energies and configurations of water molecule on the two surfaces are significantly different. (C) 2011 Elsevier B.V. All rights reserved.
部门归属	[dai, j. h.; song, y.] harbin inst technol weihai, sch mat sci & engn, weihai 264209, peoples r china. [yang, r.] chinese acad sci, inst met res, shenyang 110016, peoples r china.;song, y (reprint author), harbin inst technol weihai, sch mat sci & engn, 2 w wenhua rd, weihai 264209, peoples r china;sy@hitwh.edu.cn
关键词	Water Chemisorption Hydrides Density Functional Theory Ab-initio Hydrogen Generation Hydrolysis Reaction Sodium-borohydride Chemical Hydrides Dynamics Mixtures Rh(111)
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WOS记录号	WOS:000291905400016
引用统计	被引频次：5[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/321006/30297
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. H. Dai,Y. Song,R. Yang. Adsorption of water molecule on (001) and (110) surfaces of MgH2[J]. Surface Science,2011,605(13-14):1224-1229.
APA	J. H. Dai,Y. Song,&R. Yang.(2011).Adsorption of water molecule on (001) and (110) surfaces of MgH2.Surface Science,605(13-14),1224-1229.
MLA	J. H. Dai,et al."Adsorption of water molecule on (001) and (110) surfaces of MgH2".Surface Science 605.13-14(2011):1224-1229.

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