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.
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.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2009年第11期8077-8082,共6页
Acta Physica Sinica
基金
国家高技术研究发展计划(批准号:2009AA05Z105)
辽宁省教育厅科学研究计划(批准号:2008S345
2008511
2007T165)资助的课题~~
关键词
LiNH2储氢材料
密度泛函理论
元素替代行为
释氢能力
LiNH_2 hydrogen storage material
density functional theory
substitution behavior
dehydrogenating properties
