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<p>This study investigates the hydrogen storage capabilities of MXene-based nanoclusters (Hf₂C, Ta₂C, and W₂C) using first-principles density functional theory calculations. All nanoclusters exhibit outstanding structural stability, reflected by strong binding energies (− 6.54 to − 7.38&#xa0;eV) and the absence of vibrational instabilities. Electronic structure analysis identifies transition-metal sites with moderate positive electrostatic potentials as the most favorable centers for hydrogen adsorption. With increasing hydrogen loading, the adsorption mechanism evolves from chemisorption to a synergistic chemisorption–physisorption process. Non-covalent interaction analysis further confirms that progressive hydrogenation in M₂C–nH₂ complexes (M = Hf, Ta, W) strengthens both attractive hydrogen-bond-like interactions and van der Waals forces. Notably, Ta₂C and W₂C nanoclusters achieve exceptional storage capacities (~ 6.41 wt%), surpassing the DOE targets, while maintaining optimal adsorption energies ( ~ − 0.24 to − 0.28&#xa0;eV/H₂) and practical desorption temperatures (222–364&#xa0;K). These results position Ta₂C and W₂C MXene nanoclusters as highly promising materials for reversible hydrogen storage, offering a compelling balance of high capacity and favorable thermodynamic performance.</p>

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MXene Nanoclusters as High-Performance Hydrogen Storage Media: First-Principles Insights into Hf₂C, Ta₂C, and W₂C

  • 期刊论文

  • 发表日期：

    2026年7月30日

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  • Ghadah M. Al-Senani,
  • Salhah D. Al-Qahtani,
  • Mahmoud A.S. Sakr,
  • Omar H. Abd-Elkader,
  • Hazem Abdelsalam,
  • Nahed H. Teleb

摘要

This study investigates the hydrogen storage capabilities of MXene-based nanoclusters (Hf₂C, Ta₂C, and W₂C) using first-principles density functional theory calculations. All nanoclusters exhibit outstanding structural stability, reflected by strong binding energies (− 6.54 to − 7.38 eV) and the absence of vibrational instabilities. Electronic structure analysis identifies transition-metal sites with moderate positive electrostatic potentials as the most favorable centers for hydrogen adsorption. With increasing hydrogen loading, the adsorption mechanism evolves from chemisorption to a synergistic chemisorption–physisorption process. Non-covalent interaction analysis further confirms that progressive hydrogenation in M₂C–nH₂ complexes (M = Hf, Ta, W) strengthens both attractive hydrogen-bond-like interactions and van der Waals forces. Notably, Ta₂C and W₂C nanoclusters achieve exceptional storage capacities (~ 6.41 wt%), surpassing the DOE targets, while maintaining optimal adsorption energies ( ~ − 0.24 to − 0.28 eV/H₂) and practical desorption temperatures (222–364 K). These results position Ta₂C and W₂C MXene nanoclusters as highly promising materials for reversible hydrogen storage, offering a compelling balance of high capacity and favorable thermodynamic performance.