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<p>Solid-state hydrogen storage is a promising approach to overcome challenges in hydrogen technology. Modified graphene-based materials with transition metals (TM) as Mn and Cd are good candidates. We are studying the structural, electronic, and H<sub>2</sub> storage properties of graphene that have recently been designed to find a material that can efficiently store a lot of hydrogen (H<sub>2</sub>). Density functional theory (DFT) studies confirm that doping and vacancy creation enhances reactivity of hydrogen. Mn/Cd decorated graphene achieves an 8.6 wt% capacity by multi-H₂ adsorption. An ideal average adsorption energy of −0.49 eV/H₂ was established via Kubas-type Mn-d to H-s charge transfer, which yields a corresponding desorption temperature of 340 K at 1-bar and 426 K at 10-bar. These engineered structures show superior storage properties, motivating experimental confirmation to advance realistic hydrogen storage technologies.</p>

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High-capacity hydrogen storage on transition metals (Mn, Cd, Ge) decorated graphene: a DFT study on optimum adsorption and Kubas interaction

  • 期刊论文

  • 发表日期：

    2026年4月7日

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  • Muhammad Irfan,
  • Asmaa Farouk,
  • Mohamed S. Hamdy,
  • Abdullah Almohammedi,
  • Norkulov Uchkun Munavvarovic,
  • Mavjuda Abdurakhmanova Ergashboyevna

摘要

Solid-state hydrogen storage is a promising approach to overcome challenges in hydrogen technology. Modified graphene-based materials with transition metals (TM) as Mn and Cd are good candidates. We are studying the structural, electronic, and H2 storage properties of graphene that have recently been designed to find a material that can efficiently store a lot of hydrogen (H2). Density functional theory (DFT) studies confirm that doping and vacancy creation enhances reactivity of hydrogen. Mn/Cd decorated graphene achieves an 8.6 wt% capacity by multi-H₂ adsorption. An ideal average adsorption energy of −0.49 eV/H₂ was established via Kubas-type Mn-d to H-s charge transfer, which yields a corresponding desorption temperature of 340 K at 1-bar and 426 K at 10-bar. These engineered structures show superior storage properties, motivating experimental confirmation to advance realistic hydrogen storage technologies.