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采用基于密度泛函理论的第一原理赝势平面波方法,计算Ta-LiNH2体系的晶体与电子结构及对解氢性能的影响。负合金形成热与H原子解离能的计算发现:金属元素Ta在LiNH2中少量置换固溶时,体系结构稳定性发生变化,合金化增强了体系的解氢能力。电子态密度(DOS)与电子密度分析发现:Ta合金化提高LiNH2解氢能力的主要原因是合金化元素导致LiNH2体系Fermi能级附近能隙值发生变化以及Li与NH之间的成键作用减弱。
The first principle pseudopotential plane wave method based on density functional theory was used to calculate the crystal structure and electronic structure of Ta-LiNH2 system and its effect on hydrogen evolution performance. The calculation of dissociation energy of negative alloy and H atom found that when the metal element Ta is replaced by a small amount of LiNH2, the stability of the system changes. Alloying enhances the hydrogen desorption ability of the system. DOS and electron density analysis showed that the main reason for Ta alloying to increase the hydrogen desorption capacity of LiNH2 is that the alloying elements cause the change of the energy gap near the Fermi level in LiNH2 system and the weakening of the bonding between Li and NH .