Structural, electronic, mechanical and dynamical stability properties of LiAH3 (A = Sc, Ti & V) perovskite-type hydrides: A first principle study

Hydrogen is becoming a promising and sustainable energy carrier with the advantages of high energy density, abundant resources, possible clean generation and zero emission. Therefore, during recent year’s light-weight perovskite materials have become the current focus for hydrogen storage applications. This paper is a computational approach to investigate the structural, electronic, mechanical and dynamical stability of LiAH3 by utilizing CASTEP code. The GGA-PBE approximation is used for the calculations of above mentioned properties. The crystal structure of LiAH3 (A = Sc, Ti & V) compounds is found to have a stable cubic geometry with lattice constants 3.89, 3.76, 3.24 Å, respectively. Moreover, the metallic nature is confirmed through the electronic analysis. Through Born stability criterion and phonon analysis, these perovskite-type hydrides are found to be mechanically and dynamically stable. Furthermore, these compounds are suitable for long term hydrogen storage as a fuel due to their higher gravimetric ratios noted as 5.7, 5.5, 4.8.wt.% for LiAH3 (A = Sc, Ti & V), respectively.