Thermodynamically tuning LiBH(4) by fluorine anion doping for hydrogen storage: A density functional study

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	Thermodynamically tuning LiBH(4) by fluorine anion doping for hydrogen storage: A density functional study
	L. C. Yin; P. Wang; Z. Z. Fang; H. M. Cheng
	2008
发表期刊	Chemical Physics Letters
ISSN	0009-2614
卷号	450 期号:4-6 页码:318-321
摘要	The decomposition reaction of LiBH(4) with and without F anion doping was investigated by first-principles calculations. According to the calculation results, doping LiBH(4) with F anion may generate F lattice substitution in both the hydrogenated (LiBH(4)) and dehydrogenated (LiH) states of the hydride, and accordingly result in a favorable thermodynamics modification, even to a level suitable for onboard H-storage application. Experimentally evidencing these theoretical predictions may pave a new way to pursue improved hydrogen storage properties of LiBH(4) and other related complex hydrides. (c) 2007 Elsevier B.V. All rights reserved.
部门归属	[yin, lichang; wang, ping; fang, zhanzhao; cheng, huiming] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;wang, p (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china;pingwang@imr.ac.cn
关键词	Minimum Energy Paths Elastic Band Method Saddle-points Hydrides
URL	查看原文
WOS记录号	WOS:000252694000027
引用统计	被引频次：98[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/321006/33294
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. C. Yin,P. Wang,Z. Z. Fang,et al. Thermodynamically tuning LiBH(4) by fluorine anion doping for hydrogen storage: A density functional study[J]. Chemical Physics Letters,2008,450(4-6):318-321.
APA	L. C. Yin,P. Wang,Z. Z. Fang,&H. M. Cheng.(2008).Thermodynamically tuning LiBH(4) by fluorine anion doping for hydrogen storage: A density functional study.Chemical Physics Letters,450(4-6),318-321.
MLA	L. C. Yin,et al."Thermodynamically tuning LiBH(4) by fluorine anion doping for hydrogen storage: A density functional study".Chemical Physics Letters 450.4-6(2008):318-321.