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<p>Hydrogen is widely viewed as a promising alternative to fossil fuels due to its naturally abundant, environmentally benign, and non-toxic nature. However, a key barrier to its widespread adoption is the development of efficient and safe storage technologies. Solid-state hydrogen storage systems, based on various materials, offer notable benefits including higher volumetric and gravimetric densities as well as enhanced safety compared to conventional methods. In this study, we have performed a comprehensive investigation to explore AXH<sub>3</sub> (A = Rb, Cs; X = Fe, Ni) hydride as potential candidates for spintronics and energy storage applications by using the first principles study. Electronic band structure and density of states analyses indicate that all AXH<sub>3</sub> hydrides exhibit metallic conductivity with spin polarization. However, magnetic ground-state calculations indicate that RbFeH<sub>3</sub> and CsFeH<sub>3</sub> are energetically stabilized in the ferromagnetic configuration, which plays a significant role for spintronic applications, whereas RbNiH<sub>3</sub> and CsNiH<sub>3</sub> preferentially adopt an antiferromagnetic ground state. Although the gravimetric capacity and desorption temperature of RbFeH<sub>3</sub>, CsFeH<sub>3</sub>, RbNiH<sub>3,</sub> and CsNiH<sub>3</sub> are 2.09, 1.58, 2.05, and 1.55 wt%, and 486, 474, 446, and 407&#xa0;K, respectively, which approaching to the target for on-board hydrogen storage applications. Overall, AXH<sub>3</sub> perovskite hydrides emerge as promising, non-toxic solid-state hydrogen storage materials with favorable structural and magnetic properties.</p>

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Computational prediction of AXH3 hydrides: a pathway to efficient hydrogen storage and spintronic devices applications

  • 期刊论文

  • 发表日期：

    2026年1月26日

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  • Rania Charif,
  • Wahidullah Khan,
  • Rachid Makhloufi,
  • Oumnia Racha Selmi

摘要

Hydrogen is widely viewed as a promising alternative to fossil fuels due to its naturally abundant, environmentally benign, and non-toxic nature. However, a key barrier to its widespread adoption is the development of efficient and safe storage technologies. Solid-state hydrogen storage systems, based on various materials, offer notable benefits including higher volumetric and gravimetric densities as well as enhanced safety compared to conventional methods. In this study, we have performed a comprehensive investigation to explore AXH3 (A = Rb, Cs; X = Fe, Ni) hydride as potential candidates for spintronics and energy storage applications by using the first principles study. Electronic band structure and density of states analyses indicate that all AXH3 hydrides exhibit metallic conductivity with spin polarization. However, magnetic ground-state calculations indicate that RbFeH3 and CsFeH3 are energetically stabilized in the ferromagnetic configuration, which plays a significant role for spintronic applications, whereas RbNiH3 and CsNiH3 preferentially adopt an antiferromagnetic ground state. Although the gravimetric capacity and desorption temperature of RbFeH3, CsFeH3, RbNiH3, and CsNiH3 are 2.09, 1.58, 2.05, and 1.55 wt%, and 486, 474, 446, and 407 K, respectively, which approaching to the target for on-board hydrogen storage applications. Overall, AXH3 perovskite hydrides emerge as promising, non-toxic solid-state hydrogen storage materials with favorable structural and magnetic properties.