COF-C4N Nanosheets with uniformly anchored single metal sites for electrocatalytic OER: From theoretical screening to target synthesis
COF-C4N, an effective oxygen evolution reaction (OER) electrocatalyst with a low overpotential, has ideal N-edge cavities for anchoring transition metal (TM) sites to achieve single atom catalysts (SACs) with higher OER activity. To screen out the optimal TM, two descriptors for characterizing the O...
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| Published in | Applied catalysis. B, Environmental Vol. 325; p. 122366 |
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| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
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Elsevier B.V
15.05.2023
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| Abstract | COF-C4N, an effective oxygen evolution reaction (OER) electrocatalyst with a low overpotential, has ideal N-edge cavities for anchoring transition metal (TM) sites to achieve single atom catalysts (SACs) with higher OER activity. To screen out the optimal TM, two descriptors for characterizing the OER activities are proposed based on systematic density-functional theory calculations for two different classes of COF, TM-COF-C4N and TM-Aza-CMP. Among them, Co-COF-C4N and Ni-COF-C4N are theoretically suggested to be highly active and low-cost OER SACs for target synthesis. Followed by a series of structural characterizations (PXRD, XPS, FT-IR, EXAFS, ICP, TEM and SEM) as well as OER performance measurement, it is confirmed that Co-COF-C4N exhibits excellent OER activity with an overpotential of 280 mV at 10 mA cm−2, more active than most of previously reported OER electrocatalysts. The molecular mechanism underlying the high activity is explored.
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•Two descriptors for characterizing OER activities were developed for SACs TM-COF-C4N.•Descriptors are generalized to other nanosheets with N-edge cavities like TM-Aza-CMP.•Co/Ni-COF-C4N are targeted synthesized as predicted low-cost efficient OER catalysts•Co-COF-C4N is verified with a very low OER overpotential of 280 mV at 10 mA cm−2.•The molecular mechanism is explored based on computed electronic properties. |
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| AbstractList | COF-C4N, an effective oxygen evolution reaction (OER) electrocatalyst with a low overpotential, has ideal N-edge cavities for anchoring transition metal (TM) sites to achieve single atom catalysts (SACs) with higher OER activity. To screen out the optimal TM, two descriptors for characterizing the OER activities are proposed based on systematic density-functional theory calculations for two different classes of COF, TM-COF-C4N and TM-Aza-CMP. Among them, Co-COF-C4N and Ni-COF-C4N are theoretically suggested to be highly active and low-cost OER SACs for target synthesis. Followed by a series of structural characterizations (PXRD, XPS, FT-IR, EXAFS, ICP, TEM and SEM) as well as OER performance measurement, it is confirmed that Co-COF-C4N exhibits excellent OER activity with an overpotential of 280 mV at 10 mA cm−2, more active than most of previously reported OER electrocatalysts. The molecular mechanism underlying the high activity is explored.
[Display omitted]
•Two descriptors for characterizing OER activities were developed for SACs TM-COF-C4N.•Descriptors are generalized to other nanosheets with N-edge cavities like TM-Aza-CMP.•Co/Ni-COF-C4N are targeted synthesized as predicted low-cost efficient OER catalysts•Co-COF-C4N is verified with a very low OER overpotential of 280 mV at 10 mA cm−2.•The molecular mechanism is explored based on computed electronic properties. |
| ArticleNumber | 122366 |
| Author | Yang, Zhao-Di Liu, Wenshan Zhang, Guiling Zhang, Rui Zhang, Feng-Ming Zeng, Xiao Cheng |
| Author_xml | – sequence: 1 givenname: Rui surname: Zhang fullname: Zhang, Rui organization: Heilongjiang Provincial Key Laboratory of CO2 Resource Utilization and Energy Catalytic Materials, School of Material Science and Chemical Engineering, Harbin University of Science and Technology, Harbin, Heilongjiang, 150080, China – sequence: 2 givenname: Wenshan surname: Liu fullname: Liu, Wenshan organization: Heilongjiang Provincial Key Laboratory of CO2 Resource Utilization and Energy Catalytic Materials, School of Material Science and Chemical Engineering, Harbin University of Science and Technology, Harbin, Heilongjiang, 150080, China – sequence: 3 givenname: Feng-Ming orcidid: 0000-0002-2738-306X surname: Zhang fullname: Zhang, Feng-Ming organization: Heilongjiang Provincial Key Laboratory of CO2 Resource Utilization and Energy Catalytic Materials, School of Material Science and Chemical Engineering, Harbin University of Science and Technology, Harbin, Heilongjiang, 150080, China – sequence: 4 givenname: Zhao-Di surname: Yang fullname: Yang, Zhao-Di email: yangzhaodi@163.com organization: Heilongjiang Provincial Key Laboratory of CO2 Resource Utilization and Energy Catalytic Materials, School of Material Science and Chemical Engineering, Harbin University of Science and Technology, Harbin, Heilongjiang, 150080, China – sequence: 5 givenname: Guiling surname: Zhang fullname: Zhang, Guiling email: guiling-002@163.com organization: Heilongjiang Provincial Key Laboratory of CO2 Resource Utilization and Energy Catalytic Materials, School of Material Science and Chemical Engineering, Harbin University of Science and Technology, Harbin, Heilongjiang, 150080, China – sequence: 6 givenname: Xiao Cheng orcidid: 0000-0003-4672-8585 surname: Zeng fullname: Zeng, Xiao Cheng email: xzeng26@cityu.edu.hk organization: Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588, United States |
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| Keywords | Covalent organic framework Single metal atom catalysts Descriptor Electrocatalytic OER performance Experimental verification |
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