Stability and bonding mechanism of ternary (Mg, Fe, Ni)H-2 hydrides from first principles calculations

doi:10.1016/j.ijhydene.2008.11.046

IMR OpenIR

	Stability and bonding mechanism of ternary (Mg, Fe, Ni)H-2 hydrides from first principles calculations
	Song, Y.1; Zhang, W. C.1; Yang, R.2
通讯作者	Song, Y.(sy@hitwh.edu.cn)
	2009-02-01
发表期刊	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN	0360-3199
卷号	34 期号:3 页码:1389-1398
摘要	The stability and bonding mechanism of ternary magnesium based hydrides (Mg, X, Y)H-2, X or Y = Fe or Ni, were studied by means of electronic structure and total energy calculations using the FP-LAPW method within the GGA. The influence of the selected alloying elements on the stability of the hydride was determined from the difference between the total energy of the alloyed systems and those of the pure metal and the hydride. Full relaxation was carried out against the overall geometry of the supercell and the internal coordinates of the H atoms. The bonding interactions between the alloying atoms and their surrounding H atoms were estimated using the variation of the total energy against the coordinates of H atoms. The alloying elements, Fe and Ni, destabilised MgH2. This combined with the weak bonds between the alloying elements and H atoms improved the dehydrogenation properties of MgH2. (C) 2008 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.
关键词	Hydride MgH2 DFT Electronic structure
资助者	National Basic Research Program of China ; Natural Science Foundation of Shandong, China ; Program of Young Scientists of Shangdong, China ; Program of excellent team of Harbin Institute of Technology
DOI	10.1016/j.ijhydene.2008.11.046
收录类别	SCI
语种	英语
资助项目	National Basic Research Program of China[2006CB605104] ; Natural Science Foundation of Shandong, China[Y2007F61] ; Program of Young Scientists of Shangdong, China[2006130] ; Program of excellent team of Harbin Institute of Technology
WOS研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
WOS类目	Chemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS记录号	WOS:000263666000028
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：33[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/321006/98244
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	Song, Y.,Zhang, W. C.,Yang, R.. Stability and bonding mechanism of ternary (Mg, Fe, Ni)H-2 hydrides from first principles calculations[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2009,34(3):1389-1398.
APA	Song, Y.,Zhang, W. C.,&Yang, R..(2009).Stability and bonding mechanism of ternary (Mg, Fe, Ni)H-2 hydrides from first principles calculations.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,34(3),1389-1398.
MLA	Song, Y.,et al."Stability and bonding mechanism of ternary (Mg, Fe, Ni)H-2 hydrides from first principles calculations".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 34.3(2009):1389-1398.