Low-coordination Nanocrystalline Copper-based Catalysts through Theory-guided Electrochemical Restructuring for Selective CO2 Reduction to Ethylene |
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| Authors: | Wensheng Fang Ruihu Lu Fu-Min Li Chaohui He Dan Wu Kaihang Yue Yu Mao Wei Guo Bo You Fei Song Tao Yao Ziyun Wang Prof Bao Yu Xia |
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| Institution: | 1. School of Chemistry and Chemical Engineering, State Key Laboratory of Materials Processing and Die & Mould Technology, Key Laboratory of Material Chemistry for Energy Conversion and Storage (Ministry of Education), Hubei Key Laboratory of Material Chemistry and Service Failure, Wuhan National Laboratory for Optoelectronics, Huazhong University of Science and Technology (HUST), 1037 Luoyu Rd, Wuhan, 430074 China;2. School of Chemical Sciences, University of Auckland, Auckland, 1010 New Zealand;3. National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, 230029 P. R. China;4. CAS Key Laboratory of Materials for Energy Conversion, Shanghai Institute of Ceramics, Chinese Academy of Sciences (SICCAS), Shanghai, 200050 China;5. Shanghai Synchrotron Radiation Facility, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai, 201800 China |
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| Abstract: | Revealing the dynamic reconstruction process and tailoring advanced copper (Cu) catalysts is of paramount significance for promoting the conversion of CO2 into ethylene (C2H4), paving the way for carbon neutralization and facilitating renewable energy storage. In this study, we initially employed density functional theory (DFT) and molecular dynamics (MD) simulations to elucidate the restructuring behavior of a catalyst under electrochemical conditions and delineated its restructuring patterns. Leveraging insights into this restructuring behavior, we devised an efficient, low-coordination copper-based catalyst. The resulting synthesized catalyst demonstrated an impressive Faradaic efficiency (FE) exceeding 70 % for ethylene generation at a current density of 800 mA cm−2. Furthermore, it showed robust stability, maintaining consistent performance for 230 hours at a cell voltage of 3.5 V in a full-cell system. Our research not only deepens the understanding of the active sites involved in designing efficient carbon dioxide reduction reaction (CO2RR) catalysts but also advances CO2 electrolysis technologies for industrial application. |
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| Keywords: | Carbon dioxide reduction Restructuring behavior Cu catalyst Ethylene Low coordination number |
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