Functional anion concept: effect of fluorine anion on hydrogen storage of sodium alanate

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	Functional anion concept: effect of fluorine anion on hydrogen storage of sodium alanate
	L. C. Yin; P. Wang; X. D. Kang; C. H. Sun; H. M. Cheng
	2007
发表期刊	Physical Chemistry Chemical Physics
ISSN	1463-9076
卷号	9 期号:12 页码:1499-1502
摘要	Doping NaAlH(4) with Ti- catalyst has produced a promising hydrogen storage system that can be reversibly operated at moderate temperature conditions. Of the various dopant precursors, TiCl(3) was well recognized due to its pronounced catalytic effect on the reversible dehydrogenation processes of sodium aluminium hydrides. Quite recently we experimentally found that TiF(3) was even better than TiCl3 in terms of the critical hydrogen storage properties of the doped hydrides, in particular the dehydriding performance at Na(3)AlH(6)/NaH + Al step at moderate temperature. We present here the DFT calculation results of the TiF(3) or TiCl(3) doped Na(3)AlH(6). Our computational studies have demonstrated that F(-) and Cl(-) anions differ substantially from each other with regard to the state and function in the doped sodium aluminium hydride. In great contrast to the case of chloride doping where Cl(-) anion constitutes the "dead weight'' NaCl, the fluoride doping results in a substitution of H(-) by F(-) anion in the hydride lattice and accordingly, a favorable thermodynamics adjustment. These results well explain the observed dehydriding performance associated with TiF(3)/TiCl(3)-doping. More significantly, the coupled computational and experimental efforts allow us to put forward a "functional anion'' concept. This renews the current mechanism understanding in the catalytically enhanced sodium alanate.
部门归属	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	Total-energy Calculations X-ray-absorption Wave Basis-set Structural-characterization Aluminum Hydrides Ti Naalh4 Diffraction Libh4
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WOS记录号	WOS:000244869200011
引用统计	被引频次：79[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/321006/33997
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,X. D. Kang,et al. Functional anion concept: effect of fluorine anion on hydrogen storage of sodium alanate[J]. Physical Chemistry Chemical Physics,2007,9(12):1499-1502.
APA	L. C. Yin,P. Wang,X. D. Kang,C. H. Sun,&H. M. Cheng.(2007).Functional anion concept: effect of fluorine anion on hydrogen storage of sodium alanate.Physical Chemistry Chemical Physics,9(12),1499-1502.
MLA	L. C. Yin,et al."Functional anion concept: effect of fluorine anion on hydrogen storage of sodium alanate".Physical Chemistry Chemical Physics 9.12(2007):1499-1502.