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<p>Efficient and reversible hydrogen storage remains a major challenge for clean energy technologies. Here, DFT-D3 calculations combined with PDOS, TD-DFT, QTAIM, and RDG analyses were used to evaluate a Na-decorated Al<sub>4</sub>N<sub>4</sub>O<sub>2</sub> nanocluster as a solid-state hydrogen storage material. The optimized Al–N–O framework is structurally stable, with a formation energy of − 4.645&#xa0;eV, and shows strong electronic polarization due to charge redistribution between Na and O/N sites. Ab initio molecular dynamics simulations at 600&#xa0;K predict high thermal stability of the Al<sub>4</sub>N<sub>4</sub>O<sub>2</sub>Na<sub>4</sub> nanocluster during the simulated hydrogen adsorption–desorption process. The resulting electropositive Na and electron-rich O/N regions create dual adsorption sites that promote polarization-induced physisorption of H<sub>2</sub>. Upon successive hydrogenation, adsorption energies range from − 0.470 to − 0.309&#xa0;eV per H<sub>2</sub>, with desorption enthalpies of − 28.56 to − 21.45&#xa0;kJ mol<sup>-1</sup> per H<sub>2</sub>, suggesting reversible hydrogen release at 244–347&#xa0;K. The predicted gravimetric capacity reaches 20.13 wt%, exceeding the DOE 2025 target.</p>

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High-capacity reversible hydrogen storage in Na-decorated Al–N–O nanocluster: a DFT-D3 study

  • 期刊论文

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  • 发表日期：

    2026年7月19日

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  • S. Almenia,
  • Kamal A. Soliman,
  • S. Abdel Aal

摘要

Efficient and reversible hydrogen storage remains a major challenge for clean energy technologies. Here, DFT-D3 calculations combined with PDOS, TD-DFT, QTAIM, and RDG analyses were used to evaluate a Na-decorated Al4N4O2 nanocluster as a solid-state hydrogen storage material. The optimized Al–N–O framework is structurally stable, with a formation energy of − 4.645 eV, and shows strong electronic polarization due to charge redistribution between Na and O/N sites. Ab initio molecular dynamics simulations at 600 K predict high thermal stability of the Al4N4O2Na4 nanocluster during the simulated hydrogen adsorption–desorption process. The resulting electropositive Na and electron-rich O/N regions create dual adsorption sites that promote polarization-induced physisorption of H2. Upon successive hydrogenation, adsorption energies range from − 0.470 to − 0.309 eV per H2, with desorption enthalpies of − 28.56 to − 21.45 kJ mol-1 per H2, suggesting reversible hydrogen release at 244–347 K. The predicted gravimetric capacity reaches 20.13 wt%, exceeding the DOE 2025 target.