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<p>The potential of perovskite hydride materials for high-tech energy storage has lately attracted a lot of interest. Applying density functional theory, this research delves into the mechanical, electrical, and structural aspects of BeAH<sub>3</sub> (A = Al, Si, P, S, Cl) as a hydrogen storage material. Both mechanical and structural stability are confirmed by stable phonon spectra, negative formation energies, and Born’s criterion. Their ductility and anisotropy are shown by their elastic properties, whereas their conducting nature is revealed by electronic structure investigation. With a volumetric density greater than 40&#xa0;g.H<sub>2</sub>L⁻¹, desorption temperatures ranging from 289 to 393&#xa0;K, and a gravimetric hydrogen storage capacity (Cwt%) greater than 5.5%, these hydrides fulfil significant targets set by the United States Department of Energy. Improving the desorption temperature relies heavily on zero point energy correction. With its low desorption temperature and high Cwt%, BeAlH<sub>3</sub> is the most feasible candidate for hydrogen release, making it the most promising candidate. For maximum efficiency, BeClH<sub>3</sub> has the greatest volumetric capacity. Overall, these perovskites show strong potential for commercial hydrogen storage, particularly in proton exchange membrane fuel cells and next-generation automobile engines.</p>

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Electronic, mechanical and hydrogen storage properties of dynamically stable BeAH3 (A = Al, Si, P, S and Cl) hydrides with zero point energy correction

  • 期刊论文

  • 发表日期：

    2026年6月23日

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  • Shahid Mehmood,
  • Shah Rukh Khan,
  • Abdul Kabir,
  • Zahid Ali,
  • Rahman Zada,
  • Muneerah Alomar

摘要

The potential of perovskite hydride materials for high-tech energy storage has lately attracted a lot of interest. Applying density functional theory, this research delves into the mechanical, electrical, and structural aspects of BeAH3 (A = Al, Si, P, S, Cl) as a hydrogen storage material. Both mechanical and structural stability are confirmed by stable phonon spectra, negative formation energies, and Born’s criterion. Their ductility and anisotropy are shown by their elastic properties, whereas their conducting nature is revealed by electronic structure investigation. With a volumetric density greater than 40 g.H2L⁻¹, desorption temperatures ranging from 289 to 393 K, and a gravimetric hydrogen storage capacity (Cwt%) greater than 5.5%, these hydrides fulfil significant targets set by the United States Department of Energy. Improving the desorption temperature relies heavily on zero point energy correction. With its low desorption temperature and high Cwt%, BeAlH3 is the most feasible candidate for hydrogen release, making it the most promising candidate. For maximum efficiency, BeClH3 has the greatest volumetric capacity. Overall, these perovskites show strong potential for commercial hydrogen storage, particularly in proton exchange membrane fuel cells and next-generation automobile engines.