First-principles prediction of Mn-based Perovskite-type hydrides AMnH3 (X = K, Li) for hydrogen storage applications

Abstract

The objective of this work is to study, by ab initio calculations, the physical properties of manganese-based perovskite hydrides (XMnH3) (X = K, Li). These materials could be used in hydrogen storage due to their diverse physical and chemical characteristics and cubic crystal structure. The ability of perovskite compounds to adsorb hydrogen is one of the main characteristics qualifying them for hydrogen storage .The physical properties of Mn-based compounds. Perovskite hydrides XMnH3 (X = K, Li), including electronic and magnetic properties, are presented. The parameters are calculated to be 3.89 Å and 3.38 Å for KMnH3 and LiMnH3, respectively. Electronics and Magnetics The properties of both materials indicate that they are semi-metallic and ferromagnetic in nature, with strong spin polarization and therefore have a greater capacity for polarizing and storing incident electromagnetic radiation. This suggests that they are a superior option for hydrogen storage applications.