article · International Journal of Hydrogen Energy
Computational simulations using Density Functional Theory and Ab Initio Molecular Dynamics examined the stability, electronic, mechanical, thermodynamic, and hydrogen storage properties of two perovskite hydrides, SrLiH3 and SrZnH3. Both materials form stable cubic structures that maintain thermal stability under simulated conditions without structural deformation. Electronic analysis shows that SrLiH3 behaves as a semiconductor with a band gap, whereas SrZnH3 displays metallic characteristics. Mechanically, SrLiH3 is brittle, while SrZnH3 shows ductile behaviour. In terms of performance, SrLiH3 achieves a higher gravimetric hydrogen storage capacity of 3.1 weight percent, making it suitable for medium hydrogen storage demands. Conversely, SrZnH3 offers a capacity of 1.94 weight percent alongside properties that support rapid diffusion, indicating suitability for efficient hydrogen transportation applications.
Solid-state hydrogen storage provides safer and denser alternatives to compressed gas systems for clean energy technologies. By modelling the stability, storage capacity, and mechanical behaviour of perovskite hydrides at the atomic level, this research helps identify suitable materials for specific engineering roles. It clarifies whether individual compounds are better matched to stationary hydrogen storage or active fuel transport.
This theoretical work provides material specifications relevant to developers of solid-state hydrogen storage and distribution systems. SrLiH3 could serve medium-capacity storage devices, while ductile SrZnH3 is targeted at hydrogen transportation. As the findings are based entirely on early-stage computational simulations using density functional theory and molecular dynamics, physical synthesis and laboratory testing remain necessary before any industrial adoption or prototype fabrication can occur.
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Recently, perovskite hydrides have gained attention as potential solid-state storage materials due to their safety and higher density. In this paper, the Density Functional Theory (DFT) and Ab Initio Molecular Dynamics (AIMD) was used to investigate the stability, electronic, mechanical, thermodynamic, and hydrogen storage properties of SrLiH 3 and SrZnH 3 hydride-types. The structural characteristics demonstrate that these materials exhibit a cubic phase with SrZnH 3 has the higher volume due it is higher lattice constant of 3.9 Å, compared to LiSrH 3 (3.81 Å). The phonon dispersion curves and formation energy values revealed that both compounds are dynamically and thermodynamically stable. AIMD simulations further demonstrate the thermal stability of these compounds, revealing no structural deformation over a simulation time of 10 ps. The electronic band structure and density of states analysis show a band gap of 1.85 eV using GGA (2.57 eV using HSE06) for SrLiH 3 , while SrZnH 3 displays metallic behavior due to the absence of a band gap. In terms of hydrogen storage capacity, SrLiH 3 exhibits a superior gravimetric capacity of 3.1 wt%, compared to 1.94 wt% for SrZnH 3 . Additionally, we analyzed various thermodynamic properties, including free energy , enthalpy, zero-point energy, entropy, and specific heat capacity at different temperatures, providing a comprehensive understanding of material behavior under various conditions. The Pugh's ratio and Cauchy pressure indicate that SrZnH 3 demonstrates ductile behavior, while SrLih 3 exhibits a brittle nature. Moreover, the Born criteria and three-dimensional illustrations of elastic properties confirm that both compounds are mechanically stable and exhibit anisotropic characteristics. These results suggest that SrLiH 3 is a good candidate for applications requiring medium hydrogen storage capacity, while SrZnH 3 is better suited for scenarios demanding efficient hydrogen transportation. • SrLiH 3 shows a band gap of 1.85 eV (GGA) and 2.57 eV (HSE06), SrZnH 3 is metallic. • SrZnH 3 and SrLiH 3 are thermodynamically and dynamically stable perovskite hydrides. • Mechanical analysis shows SrZnH 3 is ductile, while SrLiH 3 exhibits brittleness. • SrLiH 3 has a hydrogen storage capacity of 3.1 wt%, SrZnH 3 supports rapid diffusion. • AIMD simulations confirm the structural and thermal stability of both compounds.
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DOI: 10.1016/j.ijhydene.2025.01.312
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