Effects of metals (X = Pd, Ag, Cd ) on structural, electronic, mechanical, thermoelectric and hydrogen storage properties of LiXH$_3$ perovskites

TL;DR

This study uses first-principles simulations to analyze the stability, electronic, mechanical, thermoelectric, and hydrogen storage properties of LiXH3 hydrides with X = Pd, Ag, Cd, highlighting their potential for hydrogen storage applications.

Contribution

It provides the first theoretical analysis of LiXH3 hydrides' properties, demonstrating their stability and suitability for hydrogen storage.

Findings

Hydrides are structurally stable and cubic (space group 221 Pm-3m).

All compositions exhibit metallic behavior confirmed by band structure.

Elastic properties suggest potential for hydrogen storage applications.

Abstract

Using the WIEN2K code, the hydrogen storage capabilities of lithium compositions like LiXH$_3$ (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.