Author

Shima Sadaf

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Aug 2026

Tuning A-Site Cations in Cubic ACaH 3 (A = Be, Mg, Sr, Ba) Perovskite Hydrides: A First-Principles Study of Structural, Electronic, Mechanical and Hydrogen Storage Properties

First-principles density functional theory calculations were performed using CASTEP to investigate the physical and hydrogen storage properties of cubic ACaH 3 (A = Be, Mg, Sr, and Ba) hydrides and to determine how A-site cation identity influences their behavior. The optimized lattice constants of BeCaH 3 , MgCaH 3 , SrCaH 3 , and BaCaH 3 are 4.091, 4.193, 4.362, and 4.464 Å, respectively, while the corresponding formation energies are -0.702, -1.031, -1.408, and -1.455 eV/atom, indicating energetically favorable formation relative to the constituent elemental states. All four hydrides exhibit metallic electronic structures, with bands crossing the Fermi level, whereas charge density and population analyses reveal predominantly ionic metal hydrogen bonding with a limited covalent contribution. The cubic elastic stability criteria are satisfied throughout the series, while phonon calculations reveal composition dependent soft modes in the ideal cubic phases at 0 K. BeCaH 3 is the softest and most elastically anisotropic member and is the only ductile compound, whereas SrCaH 3 exhibits the highest shear resistance and stiffness. The gravimetric and volumetric hydrogen storage capacities are, respectively, 5.770 wt.% and 72.93 g H 2 L -1 for BeCaH 3 , 4.470 wt.% and 67.90 g H 2 L -1 for MgCaH 3 , 2.295 wt.% and 60.04 g H 2 L -1 for SrCaH 3 , and 1.663 wt.% and 55.99 g H 2 L -1 for BaCaH 3 . The corresponding lowest estimated desorption temperatures are 82.680, 150.596, 693.382, and 716.070 K, respectively. Across the series, the increasingly negative formation energy is accompanied by decreasing hydrogen storage capacity and a progressively higher temperature requirement for hydrogen release. Overall, A-site substitution strongly influences the hydrogen storage capacity and thermodynamic requirement for hydrogen release, supporting further experimental evaluation of these ACaH 3 hydrides particularly BeCaH 3 as solid state hydrogen storage materials.

Sahed Mahmud, Md Saiduzzaman, M. N. Khan et al. · Modern physics letters B · 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. · Modern physics letters B · 0 citations