Destabilization and enhanced dehydriding reaction of LiNH2:: an electronic structure viewpoint

First-principles calculations have been applied to lithium amide, LiNH2, to characterize its electronic structure. Based on the theoretical study, we predict that an effective method for destabilizing LiNH2 is to partially substitute Li by other elements with larger electronegativity, such as Mg. Experimental results on dehydriding reactions of LiNH2 with/without the partial Mg substitutions suggest the destabilization of the samples with increasing Mg concentrations, which is in good agreement with our prediction. The dehydriding reactions of LiNH2 with partial Mg substitutions are useful as hydrogen-storage materials for fuel-cell applications.