First-principles study on influence of alloying element substitution on dehydrogenation ability of Li-4 BN3 H-10 hydrogen storage materials

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	First-principles study on influence of alloying element substitution on dehydrogenation ability of Li-4 BN3 H-10 hydrogen storage materials
	Zhang Hui 1; Zhang Guo-Ying 1; Xiao Ming-Zhu 1; Lu Guang-Xia 1; Zhu Sheng-Long 2; Zhang Ke 1
刊名	ACTA PHYSICA SINICA
	2011-04-01
卷号	60 期号:4 页码:6
关键词	hydrogen storage materials first-principles calculation element substitution dehydrogenation
ISSN号	1000-3290
通讯作者	Zhang Guo-Ying(Gyzhang1965@sina.com)
英文摘要	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 Li4BN3H10 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)BN3H10(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)BN3H10 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 Li4BN3H10. 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 Li4BN3H10.
资助项目	National High Technology Research and Development of China[2009AA05Z105] ; Education Bureau of Liaoning Province of China[2009S099] ; Education Bureau of Liaoning Province of China[2008511] ; Education Bureau of Liaoning Province of China[2007T165]
WOS研究方向	Physics
语种	英语
出版者	CHINESE PHYSICAL SOC
WOS记录号	WOS:000289863100095
资助机构	National High Technology Research and Development of China ; Education Bureau of Liaoning Province of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/103688]
专题	金属研究所_中国科学院金属研究所
通讯作者	Zhang Guo-Ying
作者单位	1.Shenyang Normal Univ, Coll Phys Sci & Technol, Shenyang 110034, Peoples R China 2.Chinese Acad Sci, Inst Met Res, State Key Lab Corros & Protect, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zhang Hui,Zhang Guo-Ying,Xiao Ming-Zhu,et al. First-principles study on influence of alloying element substitution on dehydrogenation ability of Li-4 BN3 H-10 hydrogen storage materials[J]. ACTA PHYSICA SINICA,2011,60(4):6.
APA	Zhang Hui,Zhang Guo-Ying,Xiao Ming-Zhu,Lu Guang-Xia,Zhu Sheng-Long,&Zhang Ke.(2011).First-principles study on influence of alloying element substitution on dehydrogenation ability of Li-4 BN3 H-10 hydrogen storage materials.ACTA PHYSICA SINICA,60(4),6.
MLA	Zhang Hui,et al."First-principles study on influence of alloying element substitution on dehydrogenation ability of Li-4 BN3 H-10 hydrogen storage materials".ACTA PHYSICA SINICA 60.4(2011):6.