Influence of Dopants C on Dehydrogenating Properties of LiNH2

Crystal and electronic structure of the LiNH₂ system of dopants C are calculated by first-principles planewave pseudopotential method based on the density functional theory. The calculated negative heat of formation show that when a little C dissolve into LiNH₂ in a small amount of replacement solution, the heat of formation is reduced, there are some changes on structural stability, C elements befit to improve the dehydrogenating properties of the system. After analyzing the densities of states (DOS) and the charge distribution, it is found that the energy gap of ΔEH-L are narrows, electron density of the C-H bond is less than the N-H bond, the C doping Li-(NH₂) interaction and the N-H interaction are weaken by doping C. Therefore, the dehydrogenating properties of LiNH₂ can be improved.