Theoretical Study of the Defects and Doping in Tuning the Electrocatalytic Activity of Graphene for CO<sub>2</sub> Reduction
The application of graphene-based catalysts in the electrocatalytic CO<sub>2</sub> reduction reaction (ECO<sub>2</sub>RR) for mitigating the greenhouse effect and energy shortage is a growing trend. The unique and extraordinary properties of graphene-based catalysts, such as...
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MDPI AG
2023-08-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/13/15/2273 |
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| author | Xiao Su Fanqi Meng Xiang Li Yueying Liu Hongwei Tan Guangju Chen |
| author_facet | Xiao Su Fanqi Meng Xiang Li Yueying Liu Hongwei Tan Guangju Chen |
| author_sort | Xiao Su |
| collection | DOAJ |
| description | The application of graphene-based catalysts in the electrocatalytic CO<sub>2</sub> reduction reaction (ECO<sub>2</sub>RR) for mitigating the greenhouse effect and energy shortage is a growing trend. The unique and extraordinary properties of graphene-based catalysts, such as low cost, high electrical conductivity, structural tunability, and environmental friendliness, have rendered them promising materials in this area. By doping heteroatoms or artificially inducing defects in graphene, its catalytic performance can be effectively improved. In this work, the mechanisms underlying the CO<sub>2</sub> reduction reaction on 10 graphene-based catalysts were systematically studied. N/B/O-codoped graphene with a single-atom vacancy defect showed the best performance and substantial improvement in catalytic activity compared with pristine graphene. The specific roles of the doped elements, including B, N, and O, as well as the defects, are discussed in detail. By analysing the geometric and electronic structures of the catalysts, we showed how the doped heteroatoms and defects influence the catalytic reaction process and synergistically promoted the catalytic efficiency of graphene. |
| first_indexed | 2024-03-11T00:19:19Z |
| format | Article |
| id | doaj.art-28e3d7d55d594bb29028d8892a6e92e5 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-11T00:19:19Z |
| publishDate | 2023-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-28e3d7d55d594bb29028d8892a6e92e52023-11-18T23:22:29ZengMDPI AGNanomaterials2079-49912023-08-011315227310.3390/nano13152273Theoretical Study of the Defects and Doping in Tuning the Electrocatalytic Activity of Graphene for CO<sub>2</sub> ReductionXiao Su0Fanqi Meng1Xiang Li2Yueying Liu3Hongwei Tan4Guangju Chen5Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, ChinaKey Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, ChinaKey Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, ChinaKey Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, ChinaKey Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, ChinaKey Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, ChinaThe application of graphene-based catalysts in the electrocatalytic CO<sub>2</sub> reduction reaction (ECO<sub>2</sub>RR) for mitigating the greenhouse effect and energy shortage is a growing trend. The unique and extraordinary properties of graphene-based catalysts, such as low cost, high electrical conductivity, structural tunability, and environmental friendliness, have rendered them promising materials in this area. By doping heteroatoms or artificially inducing defects in graphene, its catalytic performance can be effectively improved. In this work, the mechanisms underlying the CO<sub>2</sub> reduction reaction on 10 graphene-based catalysts were systematically studied. N/B/O-codoped graphene with a single-atom vacancy defect showed the best performance and substantial improvement in catalytic activity compared with pristine graphene. The specific roles of the doped elements, including B, N, and O, as well as the defects, are discussed in detail. By analysing the geometric and electronic structures of the catalysts, we showed how the doped heteroatoms and defects influence the catalytic reaction process and synergistically promoted the catalytic efficiency of graphene.https://www.mdpi.com/2079-4991/13/15/2273grapheneECO2RRfirst-principle calculationdopingdefect |
| spellingShingle | Xiao Su Fanqi Meng Xiang Li Yueying Liu Hongwei Tan Guangju Chen Theoretical Study of the Defects and Doping in Tuning the Electrocatalytic Activity of Graphene for CO<sub>2</sub> Reduction Nanomaterials graphene ECO2RR first-principle calculation doping defect |
| title | Theoretical Study of the Defects and Doping in Tuning the Electrocatalytic Activity of Graphene for CO<sub>2</sub> Reduction |
| title_full | Theoretical Study of the Defects and Doping in Tuning the Electrocatalytic Activity of Graphene for CO<sub>2</sub> Reduction |
| title_fullStr | Theoretical Study of the Defects and Doping in Tuning the Electrocatalytic Activity of Graphene for CO<sub>2</sub> Reduction |
| title_full_unstemmed | Theoretical Study of the Defects and Doping in Tuning the Electrocatalytic Activity of Graphene for CO<sub>2</sub> Reduction |
| title_short | Theoretical Study of the Defects and Doping in Tuning the Electrocatalytic Activity of Graphene for CO<sub>2</sub> Reduction |
| title_sort | theoretical study of the defects and doping in tuning the electrocatalytic activity of graphene for co sub 2 sub reduction |
| topic | graphene ECO2RR first-principle calculation doping defect |
| url | https://www.mdpi.com/2079-4991/13/15/2273 |
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