Intrinsic mechanisms on enhancement of hydrogen desorption from MgH(2) by (001) surface doping

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	Intrinsic mechanisms on enhancement of hydrogen desorption from MgH(2) by (001) surface doping
	J. H. Dai; Y. Song; R. Yang
	2011
发表期刊	International Journal of Hydrogen Energy
ISSN	0360-3199
卷号	36 期号:20 页码:12939-12949
摘要	A first principle study was carried out to investigate the dehydrogenation properties of metal (001) surface doped MgH(2). Site preference of dopants was identified and dehydrogenation properties of the doped systems were analyzed based on the total energy and electronic structure calculations. It was shown that Al and Ti prefer to substitute for Mg atoms, whereas Mn and Ni prefer to occupy interstitial sites. The mechanisms that dopants improve the dehydrogenation properties of the considered systems were clarified. Al weakens the interactions between the Mg and the H atoms and has high potential to drive a formation of an Al Mg cluster, and therefore improves the dehydrogenation performance of the Al doped system. Ti strongly interacts with its neighboring H atoms, distorts their positions, and could potentially generate a TiH(2) phase by attracting two H atoms. Mn greatly distorts the surface structure and causes a dramatic reduction on the dehydrogenation energy in the Mn interstitially doped system. A Ni H tetrahedral cluster is observed, which acts as a seed to form Mg(2)NiH(4) phase, in the Ni doped MgH(2) (001) surface. Therefore, the improvement of the dehydrogenation properties of Ni doped system is expectable due to the formation of thermodynamically less stable Mg(2)NiH(4) phase. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
部门归属	[dai, j. h.; song, y.] harbin inst technol, 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, sch mat sci & engn, 2 w wenhua rd, weihai 264209, peoples r china;ysongster@gmail.com
关键词	Magnesium Hydride Dehydrogenation Dopant Surface Ab Initio Simulation Density-functional Theory Total-energy Calculations Doped Mg(0001) Surface Wave Basis-set Magnesium Hydride Ab-initio Sorption Properties Storage Properties Transition-metals Ni
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30296
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. Intrinsic mechanisms on enhancement of hydrogen desorption from MgH(2) by (001) surface doping[J]. International Journal of Hydrogen Energy,2011,36(20):12939-12949.
APA	J. H. Dai,Y. Song,&R. Yang.(2011).Intrinsic mechanisms on enhancement of hydrogen desorption from MgH(2) by (001) surface doping.International Journal of Hydrogen Energy,36(20),12939-12949.
MLA	J. H. Dai,et al."Intrinsic mechanisms on enhancement of hydrogen desorption from MgH(2) by (001) surface doping".International Journal of Hydrogen Energy 36.20(2011):12939-12949.

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