Exploring strontium-based chalcogenides for hydrogen storage applications: fundamentals of structural, photovoltaic, thermodynamic, and hydrogen storage properties using the GGA methodology

Abstract

In the present work, the physical properties and hydrogen storage capacity of Sr-based perovskites, XSrH₃, where (X = N, Cl, and Mg), are investigated. Every compound has thermal stability and is dynamic in structure. For NSrH₃, ClSrH₃, and MgSrH₃, the corresponding symmetry lattice parameters are 3.701 Å, 3.800 Å, and 3.7328 Å. All compounds exhibit thermodynamic stability, as indicated by the estimated negative formation energy. It has been discovered that Sr-based perovskite compounds exhibit dynamic stability through phonon dispersion analysis. They have been shown to be both mechanically and elastically stable using the mechanical elastic calculation. The bulk modulus, shear modulus, and Poisson’s ratio can all be found using the calculated acquired elastic constant. It was found that all substances are elastically anisotropic and brittle. The examination of the band gap reveals that both exhibit metallic behavior. All substances exhibit their highest levels of conductivity and absorption in the UV region of their optical characteristics.