Computational exploration of Li3XH7(X = Cr, Mn and Fe) hydrides: Toward high-performance solid-state hydrogen storage systems

초록

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 Li3XH7 perovskite-type hydrides. A variety of physical attributes are analyzed, with prospective applications in H2 storing. The thermodynamic stability of Li3XH7 was evaluated by examining its negative enthalpy. The hydride Li3CrH7, that have hexagonal structure, specifically, a=b=4.7383 & Aring; and c=10.5502 & Aring; 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 H2 storing applications. The Li3CrH7, Li3MnH7 and Li3FeH7 exhibit estimated hydrogen storage capabilities of 8.83, 8.52, and 8.43wt.%, respectively. Li3XH7 (X = Cr, Mn and Fe) has H2 storage capabilities, as indicated by this study, and each analyzed compound meets the 2020 united states department of energy (US-DOE) standards.

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