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Using the WIEN2K code, the hydrogen storage capabilities of lithium compositions like LiXH₃ (X = Pd, Ag, Cd) hydrides are examined. Structural, electrical, mechanical, thermoelectric, and hydrogen storage properties of these hydrides are analyzed using first-principles simulations to verify their stability. Structural analysis of these compositions reveals that the hydrides are stable and belong to the cubic space group number (221 Pm-3m). The thermodynamic stability of these hydrides are given in terms of gravimetric hydrogen storage capacities. The purpose of the study is to calculate heating of formation and breakdown temperature to determine stability of these hydrides. The metallic nature of all compositions are confirmed by band plots and density of states. The elastic properties such as elastic constant, Pugh's ratio, bulk modulus, Poisson's ratio and anisotropy factor are calculated to check the applicability of these compositions for applications involving hydrogen storage. The present paper represents the initial theoretical approach toward the future exploration of these materials for hydrogen storage applications.
Anupam et al. (Sat,) studied this question.