Role of Peripheral Coordination Boron in Electrocatalytic Nitrogen Reduction over N-Doped Graphene-Supported Single-Atom Catalysts
In this work, we investigate the effect of peripheral B doping on the electrocatalytic nitrogen reduction reaction (NRR) performance of N-doped graphene-supported single-metal atoms using density functional theory (DFT) calculations. Our results showed that the peripheral coordination of B atoms cou...
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MDPI AG
2023-06-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/12/4597 |
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| author | Ruijie Ma Xintong Weng Linghui Lin Jia Zhao Fenfei Wei Sen Lin |
| author_facet | Ruijie Ma Xintong Weng Linghui Lin Jia Zhao Fenfei Wei Sen Lin |
| author_sort | Ruijie Ma |
| collection | DOAJ |
| description | In this work, we investigate the effect of peripheral B doping on the electrocatalytic nitrogen reduction reaction (NRR) performance of N-doped graphene-supported single-metal atoms using density functional theory (DFT) calculations. Our results showed that the peripheral coordination of B atoms could improve the stability of the single-atom catalysts (SACs) and weaken the binding of nitrogen to the central atom. Interestingly, it was found that there was a linear correlation between the change in the magnetic moment (μ) of single-metal atoms and the change in the limiting potential (U<sub>L</sub>) of the optimum NRR pathway before and after B doping. It was also found that the introduction of the B atom suppressed the hydrogen evolution reaction, thereby enhancing the NRR selectivity of the SACs. This work provides useful insights into the design of efficient SACs for electrocatalytic NRR. |
| first_indexed | 2024-03-11T02:07:28Z |
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| id | doaj.art-8a6b6ece6d5c4a30885fdceed96dcaea |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T02:07:28Z |
| publishDate | 2023-06-01 |
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| series | Molecules |
| spelling | doaj.art-8a6b6ece6d5c4a30885fdceed96dcaea2023-11-18T11:47:46ZengMDPI AGMolecules1420-30492023-06-012812459710.3390/molecules28124597Role of Peripheral Coordination Boron in Electrocatalytic Nitrogen Reduction over N-Doped Graphene-Supported Single-Atom CatalystsRuijie Ma0Xintong Weng1Linghui Lin2Jia Zhao3Fenfei Wei4Sen Lin5State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350002, ChinaState Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350002, ChinaState Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350002, ChinaState Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350002, ChinaState Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350002, ChinaState Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350002, ChinaIn this work, we investigate the effect of peripheral B doping on the electrocatalytic nitrogen reduction reaction (NRR) performance of N-doped graphene-supported single-metal atoms using density functional theory (DFT) calculations. Our results showed that the peripheral coordination of B atoms could improve the stability of the single-atom catalysts (SACs) and weaken the binding of nitrogen to the central atom. Interestingly, it was found that there was a linear correlation between the change in the magnetic moment (μ) of single-metal atoms and the change in the limiting potential (U<sub>L</sub>) of the optimum NRR pathway before and after B doping. It was also found that the introduction of the B atom suppressed the hydrogen evolution reaction, thereby enhancing the NRR selectivity of the SACs. This work provides useful insights into the design of efficient SACs for electrocatalytic NRR.https://www.mdpi.com/1420-3049/28/12/4597N-doped grapheneelectrocatalytic nitrogen reductionsingle-atom catalystscoordination environmentdensity functional theory |
| spellingShingle | Ruijie Ma Xintong Weng Linghui Lin Jia Zhao Fenfei Wei Sen Lin Role of Peripheral Coordination Boron in Electrocatalytic Nitrogen Reduction over N-Doped Graphene-Supported Single-Atom Catalysts Molecules N-doped graphene electrocatalytic nitrogen reduction single-atom catalysts coordination environment density functional theory |
| title | Role of Peripheral Coordination Boron in Electrocatalytic Nitrogen Reduction over N-Doped Graphene-Supported Single-Atom Catalysts |
| title_full | Role of Peripheral Coordination Boron in Electrocatalytic Nitrogen Reduction over N-Doped Graphene-Supported Single-Atom Catalysts |
| title_fullStr | Role of Peripheral Coordination Boron in Electrocatalytic Nitrogen Reduction over N-Doped Graphene-Supported Single-Atom Catalysts |
| title_full_unstemmed | Role of Peripheral Coordination Boron in Electrocatalytic Nitrogen Reduction over N-Doped Graphene-Supported Single-Atom Catalysts |
| title_short | Role of Peripheral Coordination Boron in Electrocatalytic Nitrogen Reduction over N-Doped Graphene-Supported Single-Atom Catalysts |
| title_sort | role of peripheral coordination boron in electrocatalytic nitrogen reduction over n doped graphene supported single atom catalysts |
| topic | N-doped graphene electrocatalytic nitrogen reduction single-atom catalysts coordination environment density functional theory |
| url | https://www.mdpi.com/1420-3049/28/12/4597 |
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