First-Principles Screening of Structural, Electronic and Elastic Properties of Sr-Based Hydrides-Perovskites Sr X H₃ (X = Ti, M n and Fe) for Hydrogen Storage Applications

Abstract

The present study investigates the physico-chemical properties of the perovskite SrXH<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> (X = Ti, Fe and Mn) in detail using density functional theory. Structural simulations show that all of the substances are synthesizeable and thermodynamically stable. The density of states (DOS) and electronic band structure analyses reveal that Sr Xh3perovskites (where X = Ti, Fe and Mn) behave like metallic materials. The shear and Young's moduli, the Poisson's ratio, and other mechanical parameters are estimated for novel polycrystalline materials. The results indicate that compounds with the formula SrXH<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> (X = Ti, Mn and Fe) are mechanically stable, brittle, and anisotropic. The gravimetric hydrogen storage capacities of SrXH<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> (X = Ti, Mn and Fe) were calculated to be 2.136 wt%, 2.035 wt% and 2.022 wt%, respectivelly. These substances have not yet been studied, as far as is known, therefore future research may compared with these findings.