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<p>The adsorption of hydrogen molecules on small iron clusters (Fe<sub><i>n</i></sub>, <i>n</i> = 1–6) decorated on the surfaces of heptazine-based graphitic carbon nitride nanosheet/graphene (hg‒C<sub>3</sub>N<sub>4</sub>‒NS/G) nanocomposites was investigated on the DFT level using PBE-D3 method for hydrogen storage applications. The results indicate that hydrogen adsorption occurs via physisorption, with adsorption energies ranging from −0.10 to −0.50&#xa0;eV. Dissociative chemisorption is observed only for the first H<sub>2</sub> molecule on larger clusters (Fe<sub><i>n</i></sub>‒hg‒C<sub>3</sub>N<sub>4</sub>‒NS/G, <i>n</i> = 3‒6), exhibiting stronger binding energies of −1.11 to −1.75&#xa0;eV, whereas subsequent hydrogen molecules adsorb through physisorption. According to the U.S. Department of Energy (DOE) criteria, the adsorption energy of H<sub>2</sub> on Fe<sub><i>2</i></sub>‒hg‒C<sub>3</sub>N<sub>4</sub>‒NS/G falls within the optimal range for reversible hydrogen storage, indicating that Fe<sub><i>2</i></sub>‒hg‒C<sub>3</sub>N<sub>4</sub>‒NS/G structure is a promising candidate for efficient hydrogen storage materials.</p>

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DFT investigation of Iron clusters decorated on the graphitic carbon nitride nanosheet/graphene composites for hydrogen storage applications

  • 期刊论文

  • 发表日期：

    2025年11月7日

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  • Kanthira Kaewsud,
  • Beate Paulus,
  • Vithaya Ruangpornvisuti

摘要

The adsorption of hydrogen molecules on small iron clusters (Fen, n = 1–6) decorated on the surfaces of heptazine-based graphitic carbon nitride nanosheet/graphene (hg‒C3N4‒NS/G) nanocomposites was investigated on the DFT level using PBE-D3 method for hydrogen storage applications. The results indicate that hydrogen adsorption occurs via physisorption, with adsorption energies ranging from −0.10 to −0.50 eV. Dissociative chemisorption is observed only for the first H2 molecule on larger clusters (Fen‒hg‒C3N4‒NS/G, n = 3‒6), exhibiting stronger binding energies of −1.11 to −1.75 eV, whereas subsequent hydrogen molecules adsorb through physisorption. According to the U.S. Department of Energy (DOE) criteria, the adsorption energy of H2 on Fe2‒hg‒C3N4‒NS/G falls within the optimal range for reversible hydrogen storage, indicating that Fe2‒hg‒C3N4‒NS/G structure is a promising candidate for efficient hydrogen storage materials.