First-principles study of structural, electronic, optical and hydrogen storage properties of LiXH3 (X = As, Se, Te) perovskites

M Abdellaoui and Y Chnika and A Marjaoui and A Jabar and A El Moutaouakil, JOURNAL OF ENERGY STORAGE, 138, 118523 (2025).

DOI: 10.1016/j.est.2025.118523

Hydrogen storage is a key challenge in the transition to clean energy, with solid-state systems offering safer, more compact alternatives to compressed or liquefied hydrogen. However, achieving both high storage capacity and favorable desorption temperatures remains a limitation. In this work, we employ density functional theory (DFT) to investigate the structural, electronic, optical, and hydrogen storage properties of LiXH3 (X = As, Se, Te) perovskite hydrides. Structural optimization confirms dynamic and thermodynamic stability, with lattice parameters increasing along the X = As -> Te series. Electronic band structures and density of states reveal metallic behavior, enabling potential electronic conductivity beneficial for energy systems. Optical property analysesincluding dielectric function, refractive index, and absorption coefficient-highlight strong light-matter interaction, supporting possible optoelectronic applications. Hydrogen storage performance, assessed via gravimetric (Cwt%) and volumetric (rho vol) capacities, yields 3.57 wt%, 3.41 wt%, and 2.20 wt%, and 89.16, 81.60, and 66.00 g H2/L for LiAsH3, LiSeH3, and LiTeH3, respectively, with the latter satisfying the 2025 U.S. DOE target. Despite these favorable characteristics, the desorption temperatures-534.15 K (As), 813.92 K (Se), and 1063.42 K (Te)are relatively high, limiting practical hydrogen release. Nevertheless, the combination of metallic conductivity, low decomposition enthalpy, and structural robustness suggests potential utility in composite hydrogen storage systems or as catalytic enhancers. Strategies such as transition metal doping, catalyst incorporation, and nanoscale confinement are proposed to address desorption challenges and improve hydrogen release kinetics. These findings confirm that LiXH3 perovskite hydrides offer tunable performance and hold promise for next- generation solid-state hydrogen storage technologies.

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