Single transition metal atom catalysts on Ti2CN2 for efficient CO2 reduction reaction |
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| Authors: | Feifei Li Haoqiang Ai Changmin Shi Kin Ho Lo Hui Pan |
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| Affiliation: | 1. Institute of Applied Physics and Materials Engineering, University of Macau, Macao SAR, PR China;2. Department of Electromechanical Engineering, Faculty of Science and Technology, University of Macau, Macao SAR, 999078, PR China;3. Institute of Condensed Matter Physics, School of Physics and Electric Engineering, Linyi University, Linyi, Shandong, PR China;4. Department of Physics and Chemistry, Faculty of Science and Technology, University of Macau, Macao SAR, PR China |
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| Abstract: | Electrochemical CO2 reduction reaction (CO2RR) is an efficient way in the utilization of CO2. In this work, single transition-metal (TM) atom (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) anchored on two-dimensional (2D) Ti2CN2 are designed for CO2RR using density-functional-theory (DFT) calculation. We show that Ti2CN2 serves as an excellent substrate to support single atom catalysts (SACs), compared to Ti2CO2 and Ti2CF2. We find that the Sc, Ti and V supported on Ti2CN2 show high catalytic activities to produce CO with a low overpotential of 0.37, 0.27, and 0.23 eV, respectively. Differently, the Mn and Fe on Ti2CN2 are catalytically active for the production of HCOOH with a low overpotential of 0.32 and 0.43 eV, respectively. We further show that the negatively charged TM-Ti2CN2 can capture and activate CO2 more effectively, and the catalytic activity and selectivity can be significantly tuned by injecting extra electrons. |
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| Keywords: | MXenes Single atom catalysts (SACs) DFT calculations |
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