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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2024-12-01
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| author | Guoliang Liu |
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| description | 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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| institution | Kabale University |
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| spelling | doaj-art-97cf5d9cb8e143d7ac2746404c7d16d32024-12-27T14:42:47ZengMDPI AGMolecules1420-30492024-12-012924596010.3390/molecules29245960First-Principle Calculations on O-Doped Hexagonal Boron Nitride (H-BN) for Carbon Dioxide (CO<sub>2</sub>) Reduction into C1 ProductsGuoliang Liu0School of Information Technology, Jiangsu Open University, Nanjing 210017, ChinaWith 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.https://www.mdpi.com/1420-3049/29/24/5960first-principle calculationsmonolayer h-BNO(N) dopingcarbon dioxide reduction reaction |
| spellingShingle | Guoliang Liu First-Principle Calculations on O-Doped Hexagonal Boron Nitride (H-BN) for Carbon Dioxide (CO<sub>2</sub>) Reduction into C1 Products Molecules first-principle calculations monolayer h-BN O(N) doping carbon dioxide reduction reaction |
| title | First-Principle Calculations on O-Doped Hexagonal Boron Nitride (H-BN) for Carbon Dioxide (CO<sub>2</sub>) Reduction into C1 Products |
| title_full | First-Principle Calculations on O-Doped Hexagonal Boron Nitride (H-BN) for Carbon Dioxide (CO<sub>2</sub>) Reduction into C1 Products |
| title_fullStr | First-Principle Calculations on O-Doped Hexagonal Boron Nitride (H-BN) for Carbon Dioxide (CO<sub>2</sub>) Reduction into C1 Products |
| title_full_unstemmed | First-Principle Calculations on O-Doped Hexagonal Boron Nitride (H-BN) for Carbon Dioxide (CO<sub>2</sub>) Reduction into C1 Products |
| title_short | First-Principle Calculations on O-Doped Hexagonal Boron Nitride (H-BN) for Carbon Dioxide (CO<sub>2</sub>) Reduction into C1 Products |
| title_sort | first principle calculations on o doped hexagonal boron nitride h bn for carbon dioxide co sub 2 sub reduction into c1 products |
| topic | first-principle calculations monolayer h-BN O(N) doping carbon dioxide reduction reaction |
| url | https://www.mdpi.com/1420-3049/29/24/5960 |
| work_keys_str_mv | AT guoliangliu firstprinciplecalculationsonodopedhexagonalboronnitridehbnforcarbondioxidecosub2subreductionintoc1products |