Lithium-Based Hydride Perovskites: Computational Investigation on Material Properties for Hydrogen Storage Applications

Abstract

The search for effective hydrogen storage materials has stimulated extensive research into compounds with high storage capacity and stability. In this study, we explored lithium-based hydride perovskites, LiXH3(X=Ge,Ru), as potential candidates for solid-state hydrogen storage applications. Our results reveal that both compounds possess remarkable structural stability, which is confirmed by phonon dispersion analysis, negative formation energies, elementary molecular dynamics simulations (AIMD), and elastic static evaluations. The calculated optoelectronic properties indicate the metallic character of both perovskites. Moreover, the thermodynamic behavior was examined under various temperature and pressure conditions. Importantly, the predicted hydrogen storage characteristics—including gravimetric and volumetric capacities as well as hydrogen desorption temperatures—meet the U.S. Department of Energy (DOE) targets. These findings suggest that LiXH3(X=Ge,Ru) perovskites are promising materials for sustainable solid-state hydrogen storage, contributing to the advancement of clean and efficient energy technologies.