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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 first-principles pseudopotential plane-wave method is used to study the effect of element substitution on the hydrogen releasing ability of LiNH2 and its mechanism. The calculated binding energy, electron density and charge population are calculated. The stability of the structure and the relationship between The results show that the substitution of metal Ca, Na and Al for part of LiNH2 can weaken the N-H bond, and the best effect is obtained when both Mg and Al are replaced by Li. In Li (Mg) NH2, When elements B, C and P replace N, the effect of C is the best.It is predicted that a hydrogen storage material with lower hydrogen release temperature will be obtained when Mg, Al and C are replaced together.