Influence of dopants Ti and Ni on bonding interactions and dehydrogenation properties of lithium alanate

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	Influence of dopants Ti and Ni on bonding interactions and dehydrogenation properties of lithium alanate
	Y. Song; J. H. Dai; X. M. Liang; R. Yang
	2010
发表期刊	Physical Chemistry Chemical Physics
ISSN	1463-9076
卷号	12 期号:36 页码:10942-10949
摘要	We report a study of the influence of Ti and Ni dopants on the stability and bonding interactions of LiAlH(4) using the first-principles method. Both the Ti and the Ni prefer to occupy an interstitial site in the LiAlH(4) owing to lower occupation energies estimated from the total energy calculations. Calculations show that the bonding interactions between the Al and the H atoms within the [AlH(4)] groups were significantly reduced by the dopants, and both the stability and the geometry of the [AlH(4)] group were distorted in the doped LiAlH(4) systems. However, Ti and Ni use different mechanisms to improve the dehydrogenation properties of LiAlH(4). The Ti dopant tends to interact with the Al atom in its neighbouring [AlH(4)] to 'free' the H atoms from these [AlH(4)] groups. The effect of Ni dopant on the stability and the bonding interactions of the LiAlH(4) is due to the induction of the Ni d electrons that could cause a bonding interaction between the Ni and the Al atoms, strengthening the interactions between the Li and the H atoms, and 'freeing' the H atoms from the neighbouring [AlH(4)] groups as well.
部门归属	[song, y.; dai, j. h.; liang, x. m.] harbin inst technol, sch mat sci & engn, weihai 264209, peoples r china. [yang, r.] chinese acad sci, inst met res, shenyang 110016, peoples r china.;song, y (reprint author), harbin inst technol, sch mat sci & engn, 2 w wenhua rd, weihai 264209, peoples r china;sy@hitwh.edu.cn
关键词	Reversible Hydrogen Storage Aluminum-hydride Thermal-decomposition Electronic-structure Lialh4 Naalh4 Transformations 1st-principles Mechanisms Desorption
URL	查看原文
WOS记录号	WOS:000281613300039
引用统计	被引频次：10[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/321006/31444
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Song,J. H. Dai,X. M. Liang,et al. Influence of dopants Ti and Ni on bonding interactions and dehydrogenation properties of lithium alanate[J]. Physical Chemistry Chemical Physics,2010,12(36):10942-10949.
APA	Y. Song,J. H. Dai,X. M. Liang,&R. Yang.(2010).Influence of dopants Ti and Ni on bonding interactions and dehydrogenation properties of lithium alanate.Physical Chemistry Chemical Physics,12(36),10942-10949.
MLA	Y. Song,et al."Influence of dopants Ti and Ni on bonding interactions and dehydrogenation properties of lithium alanate".Physical Chemistry Chemical Physics 12.36(2010):10942-10949.