An approach towards next-generation hydrogen storage: a DFT study on A2LiTiH6 (A = K, Ca) perovskite hydrides

W4415312520 · 수집 2026-10-04 18:16:49

T11007 Hybrid Renewable Energy Systems

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This study explores the structural, mechanical, hydrogen storage, optical and thermodynamic properties of the double perovskite hydride A2LiTiH6 (A = K, Ca) by means of density functional theory (DFT). With tolerance factors of 0.997 for K2LiTiH6 and 0.903 for Ca2LiTiH6, both compounds have a stable cubic Fm-3m symmetry. K2LiTiH6 and Ca2LiTiH6 have calculated formation energies of -1.182 eV and -1.037 eV, respectively, suggesting a favorable thermodynamic stability. K2LiTiH6 exhibits a gravimetric capacity of 4.38 wt% and a volumetric capacity of 19.12 g L-1, while Ca2LiTiH6 exhibits a gravimetric capacity of 4.29 wt% and a volumetric capacity of 23.41 g L-1. The desorption temperatures for K2LiTiH6 are 435.8 K and 380.4 K for Ca2LiTiH6, making both materials suitable for hydrogen release at moderately high temperatures. The mechanical analysis of both compounds showed that they are both mechanically stable, with moderate hardness (9.64-17.10 GPa) and brittleness (B/G ratios of 1.29 for K2LiTiH6 and 1.37 for Ca2LiTiH6). Electronic properties of both materials display metallic behavior, suggesting potential applications in optoelectronics. Furthermore, thermodynamic properties, such as Debye temperatures (447.2 K for K2LiTiH6 and 584.0 K for Ca2LiTiH6) and melting points (811.2 K for K2LiTiH6 and 1195.2 K for Ca2LiTiH6), indicate the robustness of these materials for practical hydrogen storage applications. In this comprehensive study, A2LiTiH6 (A = K, Ca) perovskite hydrides are identified as potentially viable candidates for hydrogen storage systems and energy harvesting technologies.

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An approach towards next-generation hydrogen storage: a DFT study on A<sub>2</sub>LiTiH<sub>6</sub> (A = K, Ca) perovskite hydrides

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