Ab-initio calculation of electronic, mechanical, optical and phonon properties of ZrXH₃(X = Co, Ni and Cu): A key towards potential hydrogen storage materials

Abstract

Hydrogen storage is attractive in research interests due to clean, renewable and green energy properties of hydrogen. Therefore, frequently research studies are carried out to find suitable and innovative materials that fulfill the criteria of hydrogen storage materials. First-principles calculations of ZrXH3([Formula: see text], Ni and Cu) compounds are carried out to find their hydrogen storage properties by using CASTEP code. Structural, mechanical, electronic and optical properties of these materials have been studied. Gravimetric hydrogen storage densities of these materials are also calculated. Electronic properties of these hydrides are also discussed which show the metallic nature of these hydrides. Moreover, mechanical properties identified through elastic constants proved their mechanical stability by satisfying Born stability criteria. Bulk, shear, Young’s moduli, Poisson’s ratio and Vickers hardness show that these three compounds are hard, ductile and have good resistance toward change. We have also calculated the phonon dispersion curves and phonon density of states by using density functional perturbation theory.