First-Principle Calculations on O-Doped Hexagonal Boron Nitride (H-BN) for Carbon Dioxide (CO<sub>2</sub>) Reduction into C1 Products
With the rapid growth of the world population and economy, the greenhouse effect caused by CO<sub>2</sub> emissions is becoming more and more serious. To achieve the “two-carbon” goal as soon as possible, the carbon dioxide reduction reaction is one of the most promising strategies due t...
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-12-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/29/24/5960 |
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| Summary: | With the rapid growth of the world population and economy, the greenhouse effect caused by CO<sub>2</sub> emissions is becoming more and more serious. To achieve the “two-carbon” goal as soon as possible, the carbon dioxide reduction reaction is one of the most promising strategies due to its economic and environmental friendliness. As an analog of graphene, monolayer h-BN is considered to be a potential catalyst. To systematically and theoretically study the effect of O doping on the CO<sub>2</sub> reduction catalytic properties of monolayer h-BN, we have perform a series of first-principle calculations in this paper. The structural analysis demonstrates that O preferentially replaces N, leading to decreasing VBM of monolayer h-BN, which is conducive to improving its capability for CO<sub>2</sub> reduction. The preferential CO<sub>2</sub> adsorption sites on monolayer h-BN before and after O doping are the N-t site and B-t site, respectively. O doping increases the adsorption strength of CO<sub>2</sub>, which is favorable in the further hydrogenation of CO<sub>2</sub>. During the conversion of CO<sub>2</sub> into CO and HCOOH via a two-electron pathway and CH<sub>3</sub>OH and CH<sub>4</sub> via a six-electron pathway, O doping can reduce the energy barrier of the rate determining step (RDS) and change the key steps from uphill reactions to downhill reactions, thus increasing the probability of CO<sub>2</sub> reduction. In conclusion, O(N)-doped h-BN exhibits the excellent CO<sub>2</sub> reduction performance and has the potential to be a promising catalyst. |
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| ISSN: | 1420-3049 |