First-principles study on influence of alloying element substitution on dehydrogenation ability of Li(4) BN(3) H(10) hydrogen storage materials

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	First-principles study on influence of alloying element substitution on dehydrogenation ability of Li(4) BN(3) H(10) hydrogen storage materials
	H. Zhang; G. Y. Zhang; M. Z. Xiao; G. X. Lu; S. L. Zhu; K. Zhang
	2011
发表期刊	Acta Physica Sinica
ISSN	1000-3290
卷号	60 期号:4
摘要	A first-principles plane-wave pseudopotential method based on the density functional theory is used to investigate the dehydrogenation properties and the influence mechanism of Li(4)BN(3)H(10) hydrogen storage materials. The binding energy, the density of states and the Mulliken overlap population are calculated. The results show that the binding energy of crystal has no direct correlation with the dehydrogenation ability of (LiM)(4)BN(3)H(10)(M = Ni, Ti, Al, Mg). The width of band gap and the energy level of impurity are key factors to affect the dehydrogenation properties of (LiM)(4)BN(3)H(10) hydrogen storage materials: the wider the energy gap is, the more strongly the electron is bound to the bond, the more difficulty the bond breaks, and the higher wile the dehydrogenation temperature be. Alloying introduces the impurity energy level in band gap, which leads the Fermi level to enter into the conduction band and the bond to be weakened, thereby resulting in the improvement of the dehydrogenation properties of Li(4)BN(3)H(10). It is found from the charge population analysis that the bond strengths of N-H and B-H are weakened by alloying, which improves the dehydrogenation properties of Li(4)BN(3)H(10).
部门归属	[zhang hui; zhang guo-ying; xiao ming-zhu; lu guang-xia; zhang ke] 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, gy (reprint author), shenyang normal univ, coll phys sci & technol, shenyang 110034, peoples r china;gyzhang1965@sina.com
关键词	Hydrogen Storage Materials First-principles Calculation Element Substitution Dehydrogenation Linh2
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30875
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Zhang,G. Y. Zhang,M. Z. Xiao,et al. First-principles study on influence of alloying element substitution on dehydrogenation ability of Li(4) BN(3) H(10) hydrogen storage materials[J]. Acta Physica Sinica,2011,60(4).
APA	H. Zhang,G. Y. Zhang,M. Z. Xiao,G. X. Lu,S. L. Zhu,&K. Zhang.(2011).First-principles study on influence of alloying element substitution on dehydrogenation ability of Li(4) BN(3) H(10) hydrogen storage materials.Acta Physica Sinica,60(4).
MLA	H. Zhang,et al."First-principles study on influence of alloying element substitution on dehydrogenation ability of Li(4) BN(3) H(10) hydrogen storage materials".Acta Physica Sinica 60.4(2011).