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<p>This study explores the structural, hydrogen storage, optoelectronic, and mechanical properties of double perovskite hydrides Na<sub>2</sub>CuXH<sub>6</sub> (X = P, As) for hydrogen storage prospects. The structural and thermodynamic stabilities are assessed through formation energy calculations and tolerance factor analysis. The hydrogen storage performance is evaluated in gravimetric and volumetric capacities, along with desorption temperatures. The gravimetric storage capacities are determined to be 4.13% and 3.17% along with desorption temperatures of 236.18&#xa0;K and 258.37&#xa0;K for Na<sub>2</sub>CuPH<sub>6</sub> and Na<sub>2</sub>CuAsH<sub>6,</sub> respectively. The electronic properties have been estimated to ascertain the energy gap and the contribution of states to the electronic structure. Both hydride materials under study have shown metallic behavior. The optical characteristics, including absorption, energy loss, light-conducting capabilities, and reflectivity, are elaborated to predict their impact on hydrogen storage capacity. These DPHs have high dielectric constants due to metallic behavior. The mechanical aspects are evaluated to determine ductility/brittleness, anisotropy, lattice conductivity, hardness, and phase stability. Furthermore, thermodynamic properties are studied at a pressure range from 0 to 15 GPa. Finally, this research ensures that double perovskite hydrides Na<sub>2</sub>CuXH<sub>6</sub> (X = P, As) are important materials for H<sub>2</sub> storage.</p>

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Investigation of physical aspects and hydrogen storage capacity of Na2CuXH6 (X = P, As) for hydrogen storage applications

  • 期刊论文

  • 发表日期：

    2026年6月1日

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  • Taharh Zelai

摘要

This study explores the structural, hydrogen storage, optoelectronic, and mechanical properties of double perovskite hydrides Na2CuXH6 (X = P, As) for hydrogen storage prospects. The structural and thermodynamic stabilities are assessed through formation energy calculations and tolerance factor analysis. The hydrogen storage performance is evaluated in gravimetric and volumetric capacities, along with desorption temperatures. The gravimetric storage capacities are determined to be 4.13% and 3.17% along with desorption temperatures of 236.18 K and 258.37 K for Na2CuPH6 and Na2CuAsH6, respectively. The electronic properties have been estimated to ascertain the energy gap and the contribution of states to the electronic structure. Both hydride materials under study have shown metallic behavior. The optical characteristics, including absorption, energy loss, light-conducting capabilities, and reflectivity, are elaborated to predict their impact on hydrogen storage capacity. These DPHs have high dielectric constants due to metallic behavior. The mechanical aspects are evaluated to determine ductility/brittleness, anisotropy, lattice conductivity, hardness, and phase stability. Furthermore, thermodynamic properties are studied at a pressure range from 0 to 15 GPa. Finally, this research ensures that double perovskite hydrides Na2CuXH6 (X = P, As) are important materials for H2 storage.