Influence of Dopants Ti and Ni on Dehydrogenation Properties of NaAlH(4): Electronic Structure Mechanisms

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	Influence of Dopants Ti and Ni on Dehydrogenation Properties of NaAlH(4): Electronic Structure Mechanisms
	Y. Song; J. H. Dai; C. G. Li; R. Yang
	2009
发表期刊	Journal of Physical Chemistry C
ISSN	1932-7447
卷号	113 期号:23 页码:10215-10221
摘要	We report on a study of influence of dopants (Ti and Ni) on the dehydrogenation properties of NaAlH(4) using the ab initio density functional method. Calculations show that the influence of dopants on the electronic structure is much localized; only the electronic structures of atoms in the vicinity of the dopants were changed. The mechanisms by which Ti improves the dehydrogenation properties of NaAlH(4) are sensitive to the occupation of Ti in NaAlH(4). If Ti substitutes for an Al atom, it tray form Ti-Al intermetallics, and if it occupies an interstitial site, it may "capture" H atoms to form TiH(2), phase. In both cases, the [AlH(4)] groups were dramatically distorted, which is the main reason why Ti dopant improves the dehydrogenation properties of NaAlH(4). The influence of Ni on the dehydrogenation properties of NaAlH(4) is relatively in weak comparison to the Ti dopant, mainly because the Ni only affects the electronic distribution in its vicinity, and so no significant changes of the [AlH(4)] groups were observed in Ni doped systems.
部门归属	[song, y.; dai, j. h.; li, c. g.] 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, weihai campus,2 w wenhua rd, weihai 264209, peoples r china;sy@hitwh.edu.cn
关键词	Hydrogen Storage Dynamics
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32290
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,C. G. Li,et al. Influence of Dopants Ti and Ni on Dehydrogenation Properties of NaAlH(4): Electronic Structure Mechanisms[J]. Journal of Physical Chemistry C,2009,113(23):10215-10221.
APA	Y. Song,J. H. Dai,C. G. Li,&R. Yang.(2009).Influence of Dopants Ti and Ni on Dehydrogenation Properties of NaAlH(4): Electronic Structure Mechanisms.Journal of Physical Chemistry C,113(23),10215-10221.
MLA	Y. Song,et al."Influence of Dopants Ti and Ni on Dehydrogenation Properties of NaAlH(4): Electronic Structure Mechanisms".Journal of Physical Chemistry C 113.23(2009):10215-10221.