First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH(2) hydrogen storage materials

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	First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH(2) hydrogen storage materials
	H. Zhang; K. Z. Qi; G. Y. Zhang; D. Wu; S. L. Zhu
	2009
发表期刊	Acta Physica Sinica
ISSN	1000-3290
卷号	58 期号:11 页码:8077-8082
摘要	The influence mechanism of element substitution on the dehydrogenation ability of LiNH(2) was investigated by plane wave pseudo-potential method based on density functional theory. The binding energy, density of states (DOS) and overlap population were obtained by structure calculation, the stability of LiNH(2) structure and the binding nature between atoms were analyzed. Results showed that the bond strength between N and H is reduced when the U atoms of LiNH(2) are partially replaced by the Ca, Na, or Al atoms. The best effect is get by Al, Mg co-doping. The N atoms of U(Mg)NH(2) are partially replaced by the B, C, or P atoms, the effect of C is best. It is predicted that a hydrogen storage material with lower desorption temperature can be obtained by Mg, Al, C substitution to Li, N of LiNH(2).
部门归属	[zhang hui; qi ke-zhen; zhang guo-ying; wu di] shenyang normal univ, coll phys sci & technol, shenyang 110034, peoples r china. [zhu sheng-long] chinese acad sci, inst met res, state key lab corros & protect, shenyang 110016, peoples r china.;zhang, h (reprint author), shenyang normal univ, coll phys sci & technol, shenyang 110034, peoples r china;huizhangking@sina.com
关键词	Linh(2) Hydrogen Storage Material Density Functional Theory Substitution Behavior Dehydrogenating Properties N-h System Functionals
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32536
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Zhang,K. Z. Qi,G. Y. Zhang,et al. First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH(2) hydrogen storage materials[J]. Acta Physica Sinica,2009,58(11):8077-8082.
APA	H. Zhang,K. Z. Qi,G. Y. Zhang,D. Wu,&S. L. Zhu.(2009).First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH(2) hydrogen storage materials.Acta Physica Sinica,58(11),8077-8082.
MLA	H. Zhang,et al."First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH(2) hydrogen storage materials".Acta Physica Sinica 58.11(2009):8077-8082.