元素替代对LiNH2储氢材料释氢能力影响的第一性原理研究

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	元素替代对LiNH2储氢材料释氢能力影响的第一性原理研究
其他题名	First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH2 hydrogen storage materials
	张辉; 戚克振; 张国英; 吴迪; 朱圣龙
	2009
发表期刊	物理学报
ISSN	1000-3290
卷号	000 期号:011 页码:8077-8082
摘要	采用第一性原理赝势平面波方法,研究了元素替代对LiNH2释氢能力影响及作用机理.计算给出了结合能、电子态密度、电荷布居,分析了结构的稳定性和原子间的成键情况.结果表明：金属Ca,Na,Al替代LiNH2部分Li时,可以使N—H键有所减弱.Mg,Al同时替代Li时,效果最好.在Li（Mg）NH2中,非金属元素B,C,P替代N时,C的效果最好.预测Mg,Al,C共同替代时,会得到的一种较低释氢温度的储氢材料.
其他摘要	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 LiNH_2 structure and the binding nature between atoms were analyzed. Results showed that the bond strength between N and H is reduced when the Li 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 Li（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储氢材料密度泛函理论元素替代行为释氢能力
收录类别	CSCD
语种	中文
CSCD记录号	CSCD:3748609
引用统计	被引频次：9[CSCD] [CSCD记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/157964
专题	中国科学院金属研究所
作者单位	中国科学院金属研究所
推荐引用方式 GB/T 7714	张辉,戚克振,张国英,等. 元素替代对LiNH2储氢材料释氢能力影响的第一性原理研究[J]. 物理学报,2009,000(011):8077-8082.
APA	张辉,戚克振,张国英,吴迪,&朱圣龙.(2009).元素替代对LiNH2储氢材料释氢能力影响的第一性原理研究.物理学报,000(011),8077-8082.
MLA	张辉,et al."元素替代对LiNH2储氢材料释氢能力影响的第一性原理研究".物理学报 000.011(2009):8077-8082.