First-principle calculation of MgH2 and LiH for hydrogen storage

Abstract

First-principles calculation has been performed on the simple hydrides LiH and MgH2 using the full-potential linearized augmented waves (FP-LAPW). The electronic structure and structural stability are studied. The formation energy has been investigated on these promising candidates for hydrogen storage applications. Our calculated results generally are in good agreement with experimental data. The differences were discussed in this paper.