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R. Haggam

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Aug 2026

First‐Principles Investigation of Stable Rare‐Earth Perovskite TmLiH3 and YbLiH3 Hydrides for Solid‐State Hydrogen Storage

First‐principles density functional theory (DFT) computations were conducted to examine the structural, electrical, optical, mechanical, and hydrogen storage properties of the rare‐earth‐based perovskite hydrides XLiH3 (X = Tm, Yb). The cubic structures were optimized in space group Pm3¯m$Pm\bar{3}m$ with approximately equal lattice parameters (∼3.61 Å; ∼47 Å3). The stability of the cubic framework aligns with tolerance and octahedral factor criteria. Thermodynamic stability is evidenced by the negative formation energies of −0.489 and −0.456 eV/atom for TmLiH3 and YbLiH3, respectively. The electronic structure analysis demonstrates metallic characteristics, indicating improved electrical conductivity and efficient charge transfer. The compounds demonstrate strong mechanical, dynamic, and thermal stability, confirmed by standard elastic‐stability assessments, phonon analyses, and ab initio molecular dynamics stability at around 300 K. The evaluation of hydrogen storage reveals gravimetric capacities of 1.69 wt.% for TmLiH3 and 1.65 wt.% for YbLiH3, with substantial volumetric capacities of 107 and 107.1 g H2/L, respectively, and suitable desorption temperatures of 381.36 and 336.69 K.

S. Shahrear, Md Saiduzzaman, Md. Al Momin et al. · 0 citations
Aug 2026

First-Principles Investigation of Structural, Electronic, and Hydrogen Storage Properties of Al-Based Perovskite Hydrides XAlH 3 (X = Ga, In, Tl)

The global movement toward sustainable energy has created growing interest in green hydrogen as a key technology for future energy systems. However, the safe and efficient storage of hydrogen remains a significant challenge. In this study, first-principles calculations were used to examine the phase stability, optoelectronic behavior, and hydrogen storage capability of Al-based metal perovskites XAlH 3 (X = Ga, In, and Tl). The main aim of the research was to assess whether these metal perovskite hydrides could be suitable for solid-state hydrogen storage applications. The calculated formation energies and elastic constants confirm that the XAlH 3 compounds are thermodynamically and mechanically stable. In addition, the positive phonon dispersion results show that all three materials are dynamically stable. The electronic band structure analysis indicates that these hydrides have metallic characteristics. Furthermore, the estimated B/G ratio and Cauchy pressure values suggest that the XAlH 3 materials possess ductile behavior. We also investigated the optical responses of XAlH 3 hydrides in detail. The thermal stability of these hydrides was confirmed by the thermodynamic evaluations and AIMD simulations. The calculated gravimetric hydrogen capacity of GaAlH 3 , InAlH 3 , and TlAlH 3 is found to be 3.03, 2.09, and 1.29 wt%, respectively. Furthermore, the calculated volumetric hydrogen storage capacities for GaAlH 3 , InAlH 3 , and TlAlH 3 are 96.66, 86.63, and 82.43 gH 2 /L, respectively. Desorption temperatures for GaAlH 3 , InAlH 3 , and TlAlH 3 are 397.53 K, 555.64 K, and 218.06 K, respectively. Overall, this study indicates that Al-based perovskite hydrides may be promising materials for solid-state hydrogen storage, and the investigation of XAlH 3 hydrides offers a useful pathway for advancing hydrogen storage technologies.

Abdullah Al Mahmud, Jahirul Islam, S. Aldaghfag et al. · 0 citations