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<p>The Pursuit of prospective materials for efficient hydrogen storage remains an inherent challenge for the scientific community. Perovskite hydrides gained considerable focus because of flexible composition, unique chemical and electronic behavior of hydrides ions. In this study, DFT calculations within the CASTEP framework using PBE-GGA and HSE03 functionals were employed to investigate the geometrical, electronic, optical, magnetic, mechanical, bond population, and hydrogen storage properties of AWH<sub>3</sub> (A = Li, Na, K, and Cs) perovskite hydrides. These perovskites exhibit stable cubic structure and metallic character. Magnetically, all compounds reveal antiferromagnetic tendencies coupled with anisotropic and rigid behavior. Among the considered materials, LiWH<sub>3</sub> demonstrates highest thermodynamic stability (F.E = − 4.47&#xa0;eV) supported by phonon dispersion analysis. The hydrogen storage capacity (1.56 wt %), whereas CsWH<sub>3</sub> exhibits the lowest values (F.E = − 2.53&#xa0;eV, 0.95 wt %). From elastic constants (C<sub>11</sub>, C<sub>12</sub>, and C<sub>44</sub>), all compounds meet the born stability criteria, further confirmed the mechanical stability. Additionally, Poisson’s ratio (ν), Pugh’s ratio (B/G) ratio, and anisotropic factor indicate that all compounds exhibit ductile and anisotropic character, with NaWH<sub>3</sub> standing out as the most ductile, along with superior values for Young’s modulus and shear modulus, signifying greater rigidity compared to LiWH<sub>3</sub>, CsWH<sub>3,</sub> and KWH<sub>3</sub>. In terms of optical performance, LiWH<sub>3</sub> exhibits significant optical conductivity and absorption in the low-energy region, along with enhanced reflectivity and refractive index at 0&#xa0;eV. Mulliken atomic and bond populations, effective valance, as well as charge density expose the complex bonding characteristics. The analysed properties proposed that LiWH<sub>3</sub> stands out as the most promising candidate, outperformed in terms of stability, hydrogen storage capacity, and overall efficiency as compared to other AWH<sub>3</sub> (A = Cs, Na, K) perovskite hydrides.</p>

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DFT insights into the structural, bond population, magnetic, optical, and elastic properties of AWH3 (A = Li, Na, K, and Cs) perovskite type hydrides for hydrogen storage applications

  • 期刊论文

  • 发表日期：

    2026年2月12日

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  • Muhammad Riaz,
  • Muhammad Waqas Mukhtar,
  • Syed Mansoor Ali,
  • A. Aziz,
  • Rajeh Alotaibi,
  • Muhammad Imran Saleem

摘要

The Pursuit of prospective materials for efficient hydrogen storage remains an inherent challenge for the scientific community. Perovskite hydrides gained considerable focus because of flexible composition, unique chemical and electronic behavior of hydrides ions. In this study, DFT calculations within the CASTEP framework using PBE-GGA and HSE03 functionals were employed to investigate the geometrical, electronic, optical, magnetic, mechanical, bond population, and hydrogen storage properties of AWH3 (A = Li, Na, K, and Cs) perovskite hydrides. These perovskites exhibit stable cubic structure and metallic character. Magnetically, all compounds reveal antiferromagnetic tendencies coupled with anisotropic and rigid behavior. Among the considered materials, LiWH3 demonstrates highest thermodynamic stability (F.E = − 4.47 eV) supported by phonon dispersion analysis. The hydrogen storage capacity (1.56 wt %), whereas CsWH3 exhibits the lowest values (F.E = − 2.53 eV, 0.95 wt %). From elastic constants (C11, C12, and C44), all compounds meet the born stability criteria, further confirmed the mechanical stability. Additionally, Poisson’s ratio (ν), Pugh’s ratio (B/G) ratio, and anisotropic factor indicate that all compounds exhibit ductile and anisotropic character, with NaWH3 standing out as the most ductile, along with superior values for Young’s modulus and shear modulus, signifying greater rigidity compared to LiWH3, CsWH3, and KWH3. In terms of optical performance, LiWH3 exhibits significant optical conductivity and absorption in the low-energy region, along with enhanced reflectivity and refractive index at 0 eV. Mulliken atomic and bond populations, effective valance, as well as charge density expose the complex bonding characteristics. The analysed properties proposed that LiWH3 stands out as the most promising candidate, outperformed in terms of stability, hydrogen storage capacity, and overall efficiency as compared to other AWH3 (A = Cs, Na, K) perovskite hydrides.