First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH2 hydrogen storage materials

IMR OpenIR

	First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH2 hydrogen storage materials
	Zhang Hui 1; Qi Ke-Zhen 1; Zhang Guo-Ying 1; Wu Di 1; Zhu Sheng-Long 2
通讯作者	Zhang Hui(Huizhangking@sina.com)
	2009-11-01
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 LiNH2 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 LiNH2 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 LiNH2 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)NH2 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 LiNH2.
关键词	LiNH2 hydrogen storage material density functional theory substitution behavior dehydrogenating properties
资助者	National High Technology Research & Development of China ; Education Bureau of Liaoning Province of China
收录类别	SCI
语种	英语
资助项目	National High Technology Research & Development of China[2009AA05Z105] ; Education Bureau of Liaoning Province of China[2008S345] ; Education Bureau of Liaoning Province of China[2008511] ; Education Bureau of Liaoning Province of China[2007T165]
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000271835200109
出版者	CHINESE PHYSICAL SOC
引用统计	被引频次：10[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/321006/97748
专题	中国科学院金属研究所
通讯作者	Zhang Hui
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,Qi Ke-Zhen,Zhang Guo-Ying,et al. First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH2 hydrogen storage materials[J]. ACTA PHYSICA SINICA,2009,58(11):8077-8082.
APA	Zhang Hui,Qi Ke-Zhen,Zhang Guo-Ying,Wu Di,&Zhu Sheng-Long.(2009).First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH2 hydrogen storage materials.ACTA PHYSICA SINICA,58(11),8077-8082.
MLA	Zhang Hui,et al."First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH2 hydrogen storage materials".ACTA PHYSICA SINICA 58.11(2009):8077-8082.