Computational exploration of Li ₃ XH ₇ (X = Cr, Mn and Fe) hydrides: Toward high-performance solid-state hydrogen storage systems

Solid materials may offer a viable answer to the pressing problem of hydrogen storage in mobile applications. Perovskite hydride materials have been extensively studied to enhance their efficiency in hydrogen storage applications. This study examines the computational analysis of Li 3 XH 7 perovskite-type hydrides. A variety of physical attributes are analyzed, with prospective applications in H 2 storing. The thermodynamic stability of Li 3 XH 7 was evaluated by examining its negative enthalpy. The hydride Li 3 CrH 7 , that have hexagonal structure, specifically, [Formula: see text] Å and [Formula: see text] Å possess the highest calculated lattice constants. The electronic characteristics clearly designate that the hydrides under investigation are metallic. Moreover, metallic hydrides present viable alternatives for H 2 storing applications. The Li 3 CrH 7 , Li 3 MnH 7 and Li 3 FeH 7 exhibit estimated hydrogen storage capabilities of 8.83, 8.52, and 8.43[Formula: see text]wt.%, respectively. Li 3 XH 7 (X [Formula: see text] Cr, Mn and Fe) has H 2 storage capabilities, as indicated by this study, and each analyzed compound meets the 2020 united states department of energy (US-DOE) standards.