Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH2

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	Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH2
	Lu Guang-Xia 1; Zhang Hui 1; Zhang Guo-Ying 1; Liang Ting 1; Li Dan 1; Zhu Sheng-Long 2
刊名	ACTA PHYSICA SINICA
	2011-11-01
卷号	60 期号:11 页码:5
关键词	hydrogen storage materials first-principles calculation defect dehydrogenation mechanics
ISSN号	1000-3290
通讯作者	Zhang Hui(Huizhangking@sina.com)
英文摘要	The first-principles plane-wave pseudopotential method based on the density functional theory is used to investigate the mechanism of the influence of interaction between interstitial H atom defect and doped atom on the dehydrogenation performance of LiNH2. We obtain the most stable structure of LiNH2 by geometrical optimization, and calculate the binding-energies, interstitial H atom defect formation energies, densities of states (DOSs), and electric charge populations for LiNH2 and doped LiNH2. Studies show that the results of binding-energy cannot reflect the dehydrogenating properties of LiNH2 and doped LiNH2. In equilibrium, there are a number of interstitial H atom defects; the formation energy of interstitial H atom defect is reduced by doping Mg and Ti, which increases the concentration of interstitial H atoms. Interstitial H atoms can induce the defect energy level in the gap, which reduces the width of the gap, and improves the dehydrogenation performance of LiNH2. The strength of N-H bond in [NH2](-) is weakened by interstitial H atom, so that hydrogen atoms in LiNH2 is relatively easy to release. The covalent bond between interstitial H atom and N atom of [NH2](-) explains the escape of NH3 from the dehydrogenation reaction of LiNH2 system. The strengths of N-H bonds are not equal in doped LiNH2 a part of N-H bonds are weaker, and other N-H bonds are strong, the hydrogen atoms are easy to release from weaker N-H bonds.
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]
WOS研究方向	Physics
语种	英语
出版者	CHINESE PHYSICAL SOC
WOS记录号	WOS:000298442100081
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/321006/103582]
专题	金属研究所_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 ancl 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	Lu Guang-Xia,Zhang Hui,Zhang Guo-Ying,et al. Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH2[J]. ACTA PHYSICA SINICA,2011,60(11):5.
APA	Lu Guang-Xia,Zhang Hui,Zhang Guo-Ying,Liang Ting,Li Dan,&Zhu Sheng-Long.(2011).Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH2.ACTA PHYSICA SINICA,60(11),5.
MLA	Lu Guang-Xia,et al."Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH2".ACTA PHYSICA SINICA 60.11(2011):5.