Alloying effects of transition metals on chemical bonding in magnesium hydride MgH2

IMR OpenIR

	Alloying effects of transition metals on chemical bonding in magnesium hydride MgH2
	D. Chen; Y. M. Wang; L. Chen; S. Liu; C. X. Ma; L. B. Wang
	2004
发表期刊	Acta Materialia
ISSN	1359-6454
卷号	52 期号:2 页码:521-528
摘要	By use of the first-principles density functional theory for a cluster model, the alloying effect of transition element M on the electronic structure of magnesium hydride, MgH2, is investigated. It is found that the chemical interaction between Mg and H may play a dominant role in the pure MgH2 system. Such a strong interaction remains in the alloyed Mg(M)H-2 when the central Mg is replaced by an alloying element M. By a satisfactory fit of the calculated M (or Mg)-H interactions with the enthalpies of formation for some pure dihydrides, we have found that 70% chemical (ionic plus covalent) interactions would appear to be ionic but the covalent interaction of an adjacent Mg to M with a H atom around it would be sensitive to the substitution of M. It is also found that in Mg(M)H-2 some weaker hydride forming elements than Mg would form a little stronger bonds with hydrogen than Mg-H bond in MgH2. The hydride formation enthalpy difference for Mg(M)H-2 alloyed by the transition element M has been calculated, by which we can know which element could be used to improve the hydriding kinetics of MgH2. (C) 2003 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
部门归属	chinese acad sci, inst met res, shenyang 110016, peoples r china. northeastern univ, coll sci, shenyang 110006, peoples r china.;wang, ym (reprint author), chinese acad sci, inst met res, shenyang 110016, peoples r china;ymwang@imr.ac.cn
关键词	Mgh2 Electronic Structure Chemical Bonding Enthalpy Difference Hydrogen Storage Properties Electronic-structure Hartree-fock Intermetallic Hydride Systems
URL	查看原文
WOS记录号	WOS:000188550100026
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/321006/35323
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	D. Chen,Y. M. Wang,L. Chen,et al. Alloying effects of transition metals on chemical bonding in magnesium hydride MgH2[J]. Acta Materialia,2004,52(2):521-528.
APA	D. Chen,Y. M. Wang,L. Chen,S. Liu,C. X. Ma,&L. B. Wang.(2004).Alloying effects of transition metals on chemical bonding in magnesium hydride MgH2.Acta Materialia,52(2),521-528.
MLA	D. Chen,et al."Alloying effects of transition metals on chemical bonding in magnesium hydride MgH2".Acta Materialia 52.2(2004):521-528.