Two-Dimensional Closed Conjugated Covalent Organic Polymers for Oxygen Reduction Reaction
Two-dimensional Covalent Organic Polymers (COPs) which are used to catalyze oxygen reduction reaction (ORR) in regenerative fuel cells have been researched by efforts. However, due to the lack of closed conjugated molecular structures, most COPs demonstrate limited catalytic performance. In this wor...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2019-10-01
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| Series: | Frontiers in Materials |
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| Online Access: | https://www.frontiersin.org/article/10.3389/fmats.2019.00244/full |
| _version_ | 1811340191695110144 |
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| author | Yang Li Peng Peng Feng Huo Xiaohong Shao Zhonghua Xiang |
| author_facet | Yang Li Peng Peng Feng Huo Xiaohong Shao Zhonghua Xiang |
| author_sort | Yang Li |
| collection | DOAJ |
| description | Two-dimensional Covalent Organic Polymers (COPs) which are used to catalyze oxygen reduction reaction (ORR) in regenerative fuel cells have been researched by efforts. However, due to the lack of closed conjugated molecular structures, most COPs demonstrate limited catalytic performance. In this work, four alternative COPs containing different conjugated π-bonds are designed (termed as COP-Bn, n = 3, 4, 5, 6) and studied based on Charge Density Analysis, Density of States (DOS), Band Structure Analysis, First-principle, and Density Functional Theory (DFT) calculations toward catalyzing ORR. Our outcomes reveal that COPs with larger conjugated structures (e.g., COP-B5 and COP-B6) can achieve higher activity during ORR catalysis. |
| first_indexed | 2024-04-13T18:37:23Z |
| format | Article |
| id | doaj.art-bdc3f87c46e14627b25a09fe08126a61 |
| institution | Directory Open Access Journal |
| issn | 2296-8016 |
| language | English |
| last_indexed | 2024-04-13T18:37:23Z |
| publishDate | 2019-10-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Materials |
| spelling | doaj.art-bdc3f87c46e14627b25a09fe08126a612022-12-22T02:34:50ZengFrontiers Media S.A.Frontiers in Materials2296-80162019-10-01610.3389/fmats.2019.00244488626Two-Dimensional Closed Conjugated Covalent Organic Polymers for Oxygen Reduction ReactionYang Li0Peng Peng1Feng Huo2Xiaohong Shao3Zhonghua Xiang4State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, ChinaState Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, ChinaBeijing Key Laboratory of Ionic Liquids Clean Process, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, ChinaCollege of Science, Beijing University of Chemical Technology, Beijing, ChinaState Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, ChinaTwo-dimensional Covalent Organic Polymers (COPs) which are used to catalyze oxygen reduction reaction (ORR) in regenerative fuel cells have been researched by efforts. However, due to the lack of closed conjugated molecular structures, most COPs demonstrate limited catalytic performance. In this work, four alternative COPs containing different conjugated π-bonds are designed (termed as COP-Bn, n = 3, 4, 5, 6) and studied based on Charge Density Analysis, Density of States (DOS), Band Structure Analysis, First-principle, and Density Functional Theory (DFT) calculations toward catalyzing ORR. Our outcomes reveal that COPs with larger conjugated structures (e.g., COP-B5 and COP-B6) can achieve higher activity during ORR catalysis.https://www.frontiersin.org/article/10.3389/fmats.2019.00244/fullcovalent organic polymersoxygen reduction reactionfirst principle calculation2D materialsconjugated system |
| spellingShingle | Yang Li Peng Peng Feng Huo Xiaohong Shao Zhonghua Xiang Two-Dimensional Closed Conjugated Covalent Organic Polymers for Oxygen Reduction Reaction Frontiers in Materials covalent organic polymers oxygen reduction reaction first principle calculation 2D materials conjugated system |
| title | Two-Dimensional Closed Conjugated Covalent Organic Polymers for Oxygen Reduction Reaction |
| title_full | Two-Dimensional Closed Conjugated Covalent Organic Polymers for Oxygen Reduction Reaction |
| title_fullStr | Two-Dimensional Closed Conjugated Covalent Organic Polymers for Oxygen Reduction Reaction |
| title_full_unstemmed | Two-Dimensional Closed Conjugated Covalent Organic Polymers for Oxygen Reduction Reaction |
| title_short | Two-Dimensional Closed Conjugated Covalent Organic Polymers for Oxygen Reduction Reaction |
| title_sort | two dimensional closed conjugated covalent organic polymers for oxygen reduction reaction |
| topic | covalent organic polymers oxygen reduction reaction first principle calculation 2D materials conjugated system |
| url | https://www.frontiersin.org/article/10.3389/fmats.2019.00244/full |
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