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<p>This work presents first-principles simulations of CaLiF<sub>3−x</sub>H<sub>x</sub> perovskite to assess its suitability for hydrogen storage and other applications. The cubic structure is verified by structural relaxation, tolerance factor, and octahedral factor. Anion-site substitution with hydrogen (0 ≤ x ≤ 3) forms stable configurations, as indicated by the negative values of formation energy. The hydrogen storage capacity increases steadily with hydrogen concentration, with a highest value of 4.35 wt% for CaLiH<sub>3</sub>. Electronic band structure calculations show a band gap decrease from 5.75&#xa0;eV to 1.16&#xa0;eV with increasing hydrogen content, suggesting variable semiconductor properties. Calculated density of states reveals substantial hybridization of Ca-3d, F-2p and H-1s states. Elastic constants meet the Born criteria for mechanical stability. Thermodynamic calculations suggest that mid-range compositions (1.2 ≤ x ≤ 2.4) have desirable desorption temperatures suitable for practical applications. In conclusion, the findings show that hydrogen substitution in CaLiF<sub>3</sub> is an effective way to modify the stability, electronic structure, and hydrogen storage capacity, presenting these materials as potential candidates for solid-state hydrogen storage.</p>

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Optoelectronic, mechanical and hydrogen storage characteristics modification via H-insertion in CaLiF3 perovskite framework: DFT perspective

  • 期刊论文

  • 发表日期：

    2026年5月29日

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  • Tazeen Shahid,
  • Muhammad Rizwan,
  • Misbah Mirza,
  • Muhammad Abaid Ullah,
  • Shamger Medad,
  • Khalid Javed

摘要

This work presents first-principles simulations of CaLiF3−xHx perovskite to assess its suitability for hydrogen storage and other applications. The cubic structure is verified by structural relaxation, tolerance factor, and octahedral factor. Anion-site substitution with hydrogen (0 ≤ x ≤ 3) forms stable configurations, as indicated by the negative values of formation energy. The hydrogen storage capacity increases steadily with hydrogen concentration, with a highest value of 4.35 wt% for CaLiH3. Electronic band structure calculations show a band gap decrease from 5.75 eV to 1.16 eV with increasing hydrogen content, suggesting variable semiconductor properties. Calculated density of states reveals substantial hybridization of Ca-3d, F-2p and H-1s states. Elastic constants meet the Born criteria for mechanical stability. Thermodynamic calculations suggest that mid-range compositions (1.2 ≤ x ≤ 2.4) have desirable desorption temperatures suitable for practical applications. In conclusion, the findings show that hydrogen substitution in CaLiF3 is an effective way to modify the stability, electronic structure, and hydrogen storage capacity, presenting these materials as potential candidates for solid-state hydrogen storage.