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<p>This study investigates the hydrogen storage capacity of co-doped graphene with non-bonded B and N atoms (BC<sub>4</sub>N) using density functional theory (DFT). The optimized structure reveals the introduction of co-doping ripples the surface, enhancing potential hydrogen storage applications. The adsorption behavior of Li and Na atoms on the BC<sub>4</sub>N surface is examined, demonstrating a higher binding energy, surpassing their cohesive energies. Density of State (DOS), Partial Density of State (PDOS), and charge transfer analyses indicate electron donation from Li and Na to BC<sub>4</sub>N monolayer, establishing BC<sub>4</sub>N as an electron acceptor. The investigation extends to H<sub>2</sub> adsorption on Li/BC<sub>4</sub>N and Na/BC<sub>4</sub>N systems, revealing a non-dissociative form and a cooperative effect with increasing H<sub>2</sub> molecules. The hydrogen storage gravimetric density is calculated, and desorption temperatures are determined, highlighting the potential of Li/BC<sub>4</sub>N and Na/BC<sub>4</sub>N as promising candidates for efficient hydrogen storage.</p>

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DFT investigation of efficient hydrogen storage utilizing Li and Na decorated co-doped graphene (B/N)

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年8月19日

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  • N. N. Mostafa,
  • Kamal A. Soliman,
  • S. M. Abd El Haleem,
  • W. S. Abdel Halim

摘要

This study investigates the hydrogen storage capacity of co-doped graphene with non-bonded B and N atoms (BC4N) using density functional theory (DFT). The optimized structure reveals the introduction of co-doping ripples the surface, enhancing potential hydrogen storage applications. The adsorption behavior of Li and Na atoms on the BC4N surface is examined, demonstrating a higher binding energy, surpassing their cohesive energies. Density of State (DOS), Partial Density of State (PDOS), and charge transfer analyses indicate electron donation from Li and Na to BC4N monolayer, establishing BC4N as an electron acceptor. The investigation extends to H2 adsorption on Li/BC4N and Na/BC4N systems, revealing a non-dissociative form and a cooperative effect with increasing H2 molecules. The hydrogen storage gravimetric density is calculated, and desorption temperatures are determined, highlighting the potential of Li/BC4N and Na/BC4N as promising candidates for efficient hydrogen storage.