Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH(2)

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	Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH(2)
	G. X. Lu; H. Zhang; G. Y. Zhang; T. Liang; D. Li; S. L. Zhu
	2011
发表期刊	Acta Physica Sinica
ISSN	1000-3290
卷号	60 期号:11
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 LiNH(2). We obtain the most stable structure of LiNH(2) by geometrical optimization, and calculate the binding-energies, interstitial H atom defect formation energies, densities of states (DOSs), and electric charge populations for LiNH(2) and doped LiNH(2). Studies show that the results of binding-energy cannot reflect the dehydrogenating properties of LiNH(2) and doped LiNH(2). 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 LiNH(2). The strength of N-H bond in [NH(2)](-) is weakened by interstitial H atom, so that hydrogen atoms in LiNH(2) is relatively easy to release. The covalent bond between interstitial H atom and N atom of [NH2](-) explains the escape of NH(3) from the dehydrogenation reaction of LiNH(2) system. The strengths of N-H bonds are not equal in doped LiNH(2) 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.
部门归属	[lu guang-xia; zhang hui; zhang guo-ying; liang ting; li dan] shenyang normal univ, coll phys sci ancl 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 ancl technol, shenyang 110034, peoples r china;huizhangking@sina.com
关键词	Hydrogen Storage Materials First-principles Calculation Defect Dehydrogenation Mechanics Hydrogen-storage Materials 1st-principles
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30558
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	G. X. Lu,H. Zhang,G. Y. Zhang,et al. Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH(2)[J]. Acta Physica Sinica,2011,60(11).
APA	G. X. Lu,H. Zhang,G. Y. Zhang,T. Liang,D. Li,&S. L. Zhu.(2011).Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH(2).Acta Physica Sinica,60(11).
MLA	G. X. Lu,et al."Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH(2)".Acta Physica Sinica 60.11(2011).