article · International Journal of Hydrogen Energy
Developing reliable solid-state storage materials is essential for deploying hydrogen as a clean energy carrier. Computational modelling using density functional theory was applied to examine the structural, mechanical, electronic, optical, thermodynamic, and hydrogen storage properties of lithium-based hydride perovskites containing molybdenum, technetium, or rhodium. The calculations demonstrated that all three compounds settle into stable cubic crystal structures, supported by evaluated elastic constants, phonon dispersion curves, and negative formation energies. Electronic assessments indicated that each material displays metallic behaviour. Thermodynamic properties, including entropy, specific heat capacity, and Debye temperature, were established over broad ranges of temperature and pressure. The evaluated materials achieved gravimetric hydrogen storage capacities between 2.68 and 2.85 weight percent, indicating their suitability as candidates for hydrogen storage and clean energy applications.
Hydrogen is a promising zero-carbon fuel, but storing it safely and densely remains a major technical obstacle. Identifying stable solid materials that can store hydrogen efficiently is vital for clean energy infrastructure. By verifying the fundamental stability and storage capacity of these lithium hydride perovskites, this research identifies potential material candidates to support the broader transition towards sustainable, hydrogen-based power systems.
This research is at an early theoretical stage, relying entirely on first-principles computational simulations. The findings could guide materials scientists and energy technology developers seeking candidate compounds for solid-state hydrogen storage systems. Significant physical synthesis, experimental validation of reversibility, and system-level performance testing would be required before any commercial application or industrial adoption could be pursued.
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Contemporary research focuses on hydrogen storage as a clean energy source, opening new pathways for designing novel hydrogen storage materials. Among these materials, the simple perovskite compounds have emerged as central focus for exploring hydrogen storage applications. In this study, we investigate structural, mechanical, electronic, optical, thermodynamic, and hydrogen storage properties of the simple compounds LiXH 3 , (where X represents Mo , Tc , Rh ) to demonstrate their potential for hydrogen storage. These investigations employ ab initio calculations based on density functional theory using the GGA-PBE and mBJ methods within the WIEN2k simulation code. Structural optimizations of the studied compounds exhibit stable cubic crystal structures with lattice constants equal to 3.5224 Å, 3.4298 Å, and 3.3935 Å for LiMoH 3 , LiTcH 3 , and LiRhH 3 , respectively. The stability of these materials is further confirmed through elastic constants, phonon dispersion, and negative formation energies. The electronic calculations reveal a consistent metallic behavior of all compounds. In addition, we evaluated the thermodynamic properties, such as entropy, specific heat at constant volume, pressure, the Grüneisen parameter, and Debye temperature using the quasi-harmonic Debye model over a temperature range of 0 to 1000 K and a pressure range of 0 to 20 GPa. Finally, our analysis reveals gravimetric hydrogen storage capacities of 2.85 w t % , 2.80 w t % , and 2.68 w t % for LiMoH 3 , LiTcH 3 , and LiRhH 3 respectively. These results highlight the importance of these lithium-based hydride perovskite materials for hydrogen storage applications and their potential to provide clean and more sustainable energy sources. • DFT analysis reveals LiXH 3 (X = Mo, Tc, Rh) perovskites as hydrogen storage candidates. • Stability confirmed by elastic constants, phonon dispersion, and negative formation energy. • Metallic nature observed in LiXH 3 (X = Mo, Tc, Rh). • Achieved gravimetric storage capacities: 2.85%, 2.80%, and 2.68%, respectively. • LiMoH 3 , LiTcH 3 , and LiRhH 3 identified as suitable for energy harvesting and hydrogen storage.
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DOI: 10.1016/j.ijhydene.2025.150065
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