Intrinsic mechanisms on enhancement of hydrogen desorption from MgH2 by (001) surface doping

doi:10.1016/j.ijhydene.2011.07.062

IMR OpenIR

	Intrinsic mechanisms on enhancement of hydrogen desorption from MgH2 by (001) surface doping
	Dai, J. H.1; Song, Y.1; Yang, R.2
通讯作者	Song, Y.(ysongster@gmail.com)
	2011-10-01
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 MgH2. 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 TiH2 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 Mg2NiH4 phase, in the Ni doped MgH2 (001) surface. Therefore, the improvement of the dehydrogenation properties of Ni doped system is expectable due to the formation of thermodynamically less stable Mg2NiH4 phase. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
关键词	Magnesium hydride Dehydrogenation Dopant Surface Ab initio simulation
资助者	National Basic Research Programme of China ; Natural Science Foundation of Shandong, China ; Fundamental Research Funds for the Central Universities
DOI	10.1016/j.ijhydene.2011.07.062
收录类别	SCI
语种	英语
资助项目	National Basic Research Programme of China[2011CB606400-G] ; Natural Science Foundation of Shandong, China[ZR2010BM034] ; Fundamental Research Funds for the Central Universities[HIT.IBRSEM.2009144]
WOS研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
WOS类目	Chemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS记录号	WOS:000295756600031
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：55[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/321006/104958
专题	中国科学院金属研究所
通讯作者	Song, Y.
作者单位	1.Harbin Inst Technol, Sch Mat Sci & Engn, Weihai 264209, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Dai, J. H.,Song, Y.,Yang, R.. Intrinsic mechanisms on enhancement of hydrogen desorption from MgH2 by (001) surface doping[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2011,36(20):12939-12949.
APA	Dai, J. H.,Song, Y.,&Yang, R..(2011).Intrinsic mechanisms on enhancement of hydrogen desorption from MgH2 by (001) surface doping.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,36(20),12939-12949.
MLA	Dai, J. H.,et al."Intrinsic mechanisms on enhancement of hydrogen desorption from MgH2 by (001) surface doping".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 36.20(2011):12939-12949.