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Insight into the mechanism of photocatalytic hydrolysis of ammonia borane on Ru1Co0.5/MIL-101 Catalyst: The critical role of bimetals

Author

Listed:
  • Yang, Xiting
  • Niu, Haonan
  • Guo, Yuxuan
  • Guo, Mingnv
  • Ran, Jingyu
  • Yang, Zhongqing

Abstract

Utilizing full-spectrum sunlight to catalyze the efficient release of hydrogen from ammonia borane, which possesses an extremely high hydrogen storage capacity, under mild conditions represents a critical pathway for achieving hydrogen energy utilization. This study developed a novel Ru1Co0.5/MIL-101 photocatalyst and investigated its photocatalytic performance and mechanism for hydrogen production from ammonia borane hydrolysis through combined experimental research and density functional theory (DFT) simulations. The results demonstrate that the hydrolysis reaction achieves a hydrogen turnover frequency (TOF) of 104.78 molH2·mol−1catalyst·min−1 and a low activation energy of 19.3 kJ/mol, with the light absorption range extending into the near-infrared (NIR) region. It was found that Co enhances the adsorption energies of ammonia borane and H to −2.55 eV and −0.6 eV, respectively, via electron transfer between Ru and Co, thereby activating the O–H bonds of water and the B–H bonds of ammonia borane to accelerate hydrogen production. Under illumination, the synergistic effect between Ru and Co, combined with their strong interaction with the MIL-101 support, significantly enhances the catalyst's light-responsive capability and electron transfer rate, collectively driving its outstanding all-spectrum photocatalytic hydrogen production performance.

Suggested Citation

  • Yang, Xiting & Niu, Haonan & Guo, Yuxuan & Guo, Mingnv & Ran, Jingyu & Yang, Zhongqing, 2026. "Insight into the mechanism of photocatalytic hydrolysis of ammonia borane on Ru1Co0.5/MIL-101 Catalyst: The critical role of bimetals," Energy, Elsevier, vol. 344(C).
    • Handle: RePEc:eee:energy:v:344:y:2026:i:c:s0360544225055100
    DOI: 10.1016/j.energy.2025.139867
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    References listed on IDEAS

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