摘要
采用基于密度泛函理论的第一性原理赝势平面波方法,研究了稀土元素M(M=La,Ce,Pr)对LiNH2解氢性能的影响。计算了合金形成热、H原子解离能和电子态密度,分析了结构稳定性。结果表明:稀土元素M替代LiNH2中部分Li时,费米能级附近能隙ΔEH-L变窄,使得N-H键间共价键特性减弱,系统结构稳定性降低,提高了LiNH2的解氢能力。
The effect of rare earth M （M=La, Ce, Pr） on LiNH2 solution hydrogen performance was studied by first- principles plane-wave pseudopotential method based on the density fimctional theory. The formation heat, H atomic dissociation energy and electronic densit were calculated. The stability of the structure was analyzed. The results show that： the rare earth element M instead of LiNH2 in Li, near the Fermi energy bandgap narrowing of △E_H-L can make the N-H bonds covalently characteristics weakened. The stability of system structure reduces. The LiNH2 solution hydrogen capacity increases.
出处
《热加工工艺》
CSCD
北大核心
2013年第10期55-59,共5页
Hot Working Technology
基金
国家自然科学基金资助项目(51071065)
湖南大学汽车车身先进设计制造国家重点实验室自主研究课题资助项目(71075003)
湖南省张家界航空工业职业技术学院创新基金资助项目(ZHKT2010-020)
关键词
LiNH2
合金形成热
电子结构
解氢性能
LiNH2
formation heat of alloy
electronic structure
dehydrogenation properties
