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<p>Perovskite hydrides are promising candidates for solid-state hydrogen storage. This study employs density functional theory (DFT) and molecular dynamics (MD) simulations to comprehensively investigate the structural, mechanical, thermodynamic, electronic, and hydrogen storage properties of APdH<sub>3</sub> and ARuH<sub>3</sub> (A = Na, Ca, Sr). All hydrides stabilize in the cubic Pm-3m structure, with lattice parameters increasing alongside the A-site cation’s ionic radius. Negative formation energies and negative cohesive energies confirm strong thermodynamic and structural stability, with CaPdH<sub>3</sub> exhibiting the highest stability (formation energy: − 0.826&#xa0;eV/atom; cohesive energy: − 2.08&#xa0;eV/atom). The hydrides exhibit outstanding mechanical properties: NaRuH<sub>3</sub> demonstrates exceptional stiffness with a Young’s modulus of 161.07&#xa0;GPa, while CaPdH<sub>3</sub> shows high ductility, indicated by a Cauchy pressure of 41.34&#xa0;GPa. Electronic structure analysis reveals metallic behavior dominated by transition metal d-states near the Fermi level, thereby facilitating favorable charge transfer for hydrogen absorption and desorption. The gravimetric hydrogen storage capacity ranges from 1.53 to 2.38&#xa0;wt.%. Notably, NaRuH<sub>3</sub> exhibits the highest capacity (2.38&#xa0;wt.%) and an exceptionally low hydrogen desorption temperature of 252 K. NaRuH<sub>3</sub> is the most promising material due to its optimal balance of high hydrogen storage capacity, low desorption temperature, and robust stability. This work provides essential theoretical insights and guides future experimental efforts to develop these materials for renewable energy applications.</p>

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Toward Efficient Hydrogen Storage: Physical and Hydrogen Storage Properties of APdH3 and ARuH3 (A = Na, Ca, Sr) Perovskite Hydrides

  • 期刊论文

  • 发表日期：

    2026年2月10日

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  • Abdel Monem M. Rawashdeh,
  • Mohd AL Kalili,
  • Saleh Abu-rajouh,
  • Abdalla Obeidat

摘要

Perovskite hydrides are promising candidates for solid-state hydrogen storage. This study employs density functional theory (DFT) and molecular dynamics (MD) simulations to comprehensively investigate the structural, mechanical, thermodynamic, electronic, and hydrogen storage properties of APdH3 and ARuH3 (A = Na, Ca, Sr). All hydrides stabilize in the cubic Pm-3m structure, with lattice parameters increasing alongside the A-site cation’s ionic radius. Negative formation energies and negative cohesive energies confirm strong thermodynamic and structural stability, with CaPdH3 exhibiting the highest stability (formation energy: − 0.826 eV/atom; cohesive energy: − 2.08 eV/atom). The hydrides exhibit outstanding mechanical properties: NaRuH3 demonstrates exceptional stiffness with a Young’s modulus of 161.07 GPa, while CaPdH3 shows high ductility, indicated by a Cauchy pressure of 41.34 GPa. Electronic structure analysis reveals metallic behavior dominated by transition metal d-states near the Fermi level, thereby facilitating favorable charge transfer for hydrogen absorption and desorption. The gravimetric hydrogen storage capacity ranges from 1.53 to 2.38 wt.%. Notably, NaRuH3 exhibits the highest capacity (2.38 wt.%) and an exceptionally low hydrogen desorption temperature of 252 K. NaRuH3 is the most promising material due to its optimal balance of high hydrogen storage capacity, low desorption temperature, and robust stability. This work provides essential theoretical insights and guides future experimental efforts to develop these materials for renewable energy applications.