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<p>The ever-growing need for energy has intensified the search for efficient hydrogen storage compounds. Perovskite hydrides are attracting attention as potential compounds for solid-state hydrogen storage due to their high volumetric capacity and hydrogen storage affinity. In this work, the hydrogen storage capacity of BaCdH<sub>3</sub> perovskite hydride was investigated using the full-potential linearized augmented plane wave (FP-LAPW) method implemented in the WIEN2k code package. Structural stability was assessed through energy–volume optimization and formation energy calculations. Mechanical properties, evaluated via elastic constants (C<sub>11</sub>, C<sub>12</sub>, C<sub>44</sub>), indicate that BaCdH<sub>3</sub> is mechanically stable, exhibits anisotropic behavior, and can display either brittle or ductile characteristics. Electronic structure analysis reveals metallic behavior, supporting reversible hydrogenation and dehydrogenation processes. The thermodynamic properties, including specific heat capacity, free energy, entropy, and enthalpy, were studied across a range of temperatures. Hydrogen storage performance was quantified, yielding a gravimetric density of 1.19 C<sub>wt</sub>% and a volumetric density of 64.76&#xa0;g H<sub>2</sub>/L. These results demonstrate that BaCdH<sub>3</sub> possesses the potential for hydrogen storage applications and provide a theoretical foundation for future experimental studies aimed at clean and sustainable energy applications.</p>

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Hydrogen Storage Capacity of BaCdH3 Perovskite Hydride: Theoretical Analysis

  • 期刊论文

  • 发表日期：

    2026年8月3日

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  • S. Reema Sagitha,
  • V. Aravindan,
  • R. K. Jithesh,
  • M. Mahendran

摘要

The ever-growing need for energy has intensified the search for efficient hydrogen storage compounds. Perovskite hydrides are attracting attention as potential compounds for solid-state hydrogen storage due to their high volumetric capacity and hydrogen storage affinity. In this work, the hydrogen storage capacity of BaCdH3 perovskite hydride was investigated using the full-potential linearized augmented plane wave (FP-LAPW) method implemented in the WIEN2k code package. Structural stability was assessed through energy–volume optimization and formation energy calculations. Mechanical properties, evaluated via elastic constants (C11, C12, C44), indicate that BaCdH3 is mechanically stable, exhibits anisotropic behavior, and can display either brittle or ductile characteristics. Electronic structure analysis reveals metallic behavior, supporting reversible hydrogenation and dehydrogenation processes. The thermodynamic properties, including specific heat capacity, free energy, entropy, and enthalpy, were studied across a range of temperatures. Hydrogen storage performance was quantified, yielding a gravimetric density of 1.19 Cwt% and a volumetric density of 64.76 g H2/L. These results demonstrate that BaCdH3 possesses the potential for hydrogen storage applications and provide a theoretical foundation for future experimental studies aimed at clean and sustainable energy applications.