First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System

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	First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System
	X. M. Du; W. H. Li; Y. Huang; E. D. Wu
	2011
发表期刊	Acta Physico-Chimica Sinica
ISSN	1000-6818
卷号	27 期号:12 页码:2793-2798
摘要	First-principles calculations were performed to determine the equilibrium crystal structures, energetic properties, and stability of Mg(x)Ti((1-x))H(2) (x=0.25, 0.5, 0.75, 0.875) systems containing different amounts of titanium using the pseudopotential plane-wave method based on density functional theory. The calculation results show that the hydrogen atoms in the Mg(x)Ti((1-x))H(2) hydrides roughly occupy the tetrahedral interstitial sites. The calculated H Ti distances are less than the H Mg distances. This indicates that Ti has a more notable affinity for hydrogen than Mg. The bonding strength of H Mg is weaker when the Ti atom attracts surrounding hydrogen atoms. The stabilization and dehydrogenation temperatures of the hydrides Mg(x)Ti((1-x))H(2) are lower than those of MgH(2) with an increasing Ti content. This indicates that titanium can reduce the decomposition temperature of the Mg(x)Ti((1-x))H(2) hydrides and play a significant catalytic role in improving the dehydrogenation dynamic properties of the Mg(x)Ti((1-x))H(2) hydrides.
部门归属	[du xiao-ming; huang yong] shenyang ligong univ, sch mat sci & engn, shenyang 110159, peoples r china. [li wu-hui; wu er-dong] chinese acad sci, inst met res, shenyang 110016, peoples r china.;du, xm (reprint author), shenyang ligong univ, sch mat sci & engn, shenyang 110159, peoples r china;du511@163.com
关键词	Mg(x)Ti((1-x))h(2) Crystal Structure Pseudopotential Plane-wave Stabilization Hydrogen Storage Solid-solutions Magnesium Titanium Hydride Diffraction Energetics Kinetics Behavior Alloy
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WOS记录号	WOS:000298618200010
引用统计	被引频次：4[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/321006/30311
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. M. Du,W. H. Li,Y. Huang,et al. First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System[J]. Acta Physico-Chimica Sinica,2011,27(12):2793-2798.
APA	X. M. Du,W. H. Li,Y. Huang,&E. D. Wu.(2011).First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System.Acta Physico-Chimica Sinica,27(12),2793-2798.
MLA	X. M. Du,et al."First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System".Acta Physico-Chimica Sinica 27.12(2011):2793-2798.

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