First principles investigation for the hydrogen storage properties of novel lithium-based XLiH3 (X=K, Rb) perovskite-type hydrides for advance hydrogen storage system

Abstract

In this work, the density functional theory is used to investigate the structural, mechanical, electronic, dynamic, thermodynamic, optical and hydrogen storage properties of XLiH3 (X = K, Rb) for the first time. Both KLiH3 and RbLiH3 materials exhibit dynamic, mechanical and thermodynamic stability. The lattice parameters of KLiH3 and RbLiH3 are 3.908 and 4.070 Å, respectively. The investigation of Cauchy pressure, Poisson's ratio and B/G ratio shows that KLiH3 and RbLiH3 are brittle materials. Moreover, the electronic properties of XLiH3 hydrides demonstrate that KLiH3 and RbLiH3 show metallic nature. Optical properties of these compounds are studied and reveal that they have very high refractive indexes and dielectric functions. The thermodynamic properties, including heat capacity, entropy, enthalpy, and free energy of XLiH3, are investigated as well. The hydrogen storage capacities of KLiH3 and RbLiH3 are 5.805 and 3.071 wt%, respectively, confirming that KLiH3 has a high hydrogen storage capacity and is more suitable as a hydrogen storage material. Our study opens up a new-pathway for designing novel hydrogen storage materials.