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 first-principles pseudopotential plane wave method based on density functional theory (DFT) was used to study the effect of rare earth element M (M = La, Ce, Pr) on the hydrogen evolution performance of LiNH2. The heat of formation of the alloy, the dissociation energy of H atom and the electronic density of state were calculated, and the structural stability was analyzed. The results show that when rare earth element M is substituted for Li in LiNH2, the energy gap ΔEH-L becomes narrower near the Fermi level, which leads to the decrease of the covalent bond between the N-H bonds and the decrease of the stability of the system structure, thus increasing the hydrogen desorption capacity of LiNH2.