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Published on: December 6, 2021
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Fe@χ3-borophene as a promising catalyst for CO oxidation reaction: A first-principles study
Jian-Wei Han1, Wei-Yue Bian1, Yue-Yu Zhang1,2
1School of Physics, East China University of Science and Technology, Shanghai, China.
Frontiers in Chemistry
|September 30, 2022
Summary
A novel single-atom catalyst, Fe@χ3-borophene, shows high stability and activity for the carbon monoxide oxidation reaction (COOR). Computational studies reveal low reaction barriers, making it a promising catalyst for CO oxidation.
Area of Science:
- Materials Science
- Catalysis
- Computational Chemistry
Background:
- Carbon monoxide oxidation reaction (COOR) is crucial in many chemical processes.
- Developing efficient and stable single-atom catalysts is a key research area.
- Borophene, a 2D material, offers unique electronic properties for catalysis.
Purpose of the Study:
- To investigate the potential of iron (Fe) single-atom catalysts supported on χ3-borophene for COOR.
- To evaluate the stability and catalytic activity of the proposed Fe@χ3-borophene system.
- To elucidate the reaction mechanisms and identify key factors influencing catalytic performance.
Main Methods:
- First-principles calculations were employed to study the Fe@χ3-borophene system.
- Adsorption energy and diffusion potential were calculated to assess catalyst stability.
- Kinetic reaction pathways, including Eley-Ridel (E-R) and trimolecule E-R (TER), were explored.
- Analysis of charge transfer was performed to understand its role in the reaction mechanism.
Main Results:
- Fe@χ3-borophene exhibits high stability with a strong adsorption energy (-3.19 eV) and high diffusion potential (3.51 eV).
- Both E-R and TER pathways were identified as feasible reaction routes for COOR.
- Low activation energy barriers (0.49 eV for E-R, 0.57 eV for TER) indicate efficient catalysis.
- Significant charge transfer between the catalyst and reactant/product molecules was observed.
Conclusions:
- Fe@χ3-borophene is a highly stable and active single-atom catalyst for the CO oxidation reaction.
- The catalyst demonstrates promising performance due to low reaction barriers, facilitated by charge transfer.
- This study proposes Fe@χ3-borophene as a strong candidate for practical COOR applications.
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