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Sustainable hydrogen production via CO2-assisted BH3 + BH3 reaction: a computational analysis
Trinh Le Huyen1, Tran Thi Thanh Huyen1, Cao Chi Nam1
1Faculty of Chemical Engineering, University of Science and Technology, Danang University Danang 550000 Vietnam pcnam@dut.udn.vn tlhuyen@dut.udn.vn.
RSC Advances
|July 11, 2025
Summary
Carbon dioxide (CO2) activation using borane (BH3) aids sustainable hydrogen production. CO2 stabilizes complexes and lowers energy barriers, facilitating efficient hydrogen release in BH3-based systems.
Area of Science:
- Sustainable Energy
- Catalysis
- Computational Chemistry
Background:
- Developing carbon-neutral energy systems requires efficient hydrogen production.
- Carbon dioxide (CO2) activation and utilization are key challenges.
- Borane (BH3) shows promise for CO2 activation and hydrogen release.
Purpose of the Study:
- Investigate the reaction mechanisms of dimeric borane (BH3) with varying numbers of CO2 molecules.
- Elucidate the role of CO2 in stabilizing BH3 complexes and facilitating hydrogen release.
- Understand the mechanistic effects of multiple CO2 incorporations in BH3 systems.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- Potential energy surfaces were constructed using the M06-2X/6-311++G(3df,2p) level of theory.
- Key intermediates, transition states, reaction energies, and activation barriers were identified.
Main Results:
- A stepwise reaction mechanism involving BH3-CO2 adduct formation was revealed.
- CO2 significantly modulates thermodynamic stability and kinetic accessibility.
- The presence of CO2 stabilizes multi-component complexes and lowers activation barriers for hydrogen release.
Conclusions:
- CO2 acts as both a structural stabilizer and an energetic facilitator in BH3-based hydrogen production.
- These findings provide valuable insights into CO2 valorization strategies.
- The study advances understanding for sustainable hydrogen generation applications.
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