Transition metal atom doped C2N as catalyst for the oxygen reduction reaction: A density functional theory study |
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| Affiliation: | 1. Center for Computational Chemistry and Molecular Simulation, College of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu, 610500, China;2. School of Chemistry and Materials Science, Ludong University, Yantai, 264025, China;3. Oil & Gas Field Applied Chemistry Key Laboratory of Sichuan Province, College of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, China;4. State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Chengdu University of Technology, Chengdu 610500, China;1. Centre for Quantum Physics, Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement, Ministry of Education, School of Physics, Beijing Institute of Technology, Beijing 100081, China;2. Yangtze Delta Region Academy of Beijing Institute of Technology, Jiaxing 314000, China;3. Micronano Center, Beijing Key Lab of Nanophotonics and Ultrafine Optoelectronic Systems, Beijing Institute of Technology, Beijing 100081, China;4. Experimental Center of Advanced Materials, School of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, China;1. Department of Physics, College of Science, UAE University, P.O.Box 15551, Al-Ain, United Arab Emirates;2. National Water and Energgy Center (NWEC), UAE University, P.O.Box 15551, Al-Ain, United Arab Emirates;3. Qatar Energy and Environmental Research Institute, Hamad Bin Khalifa University, Doha, Qatar;1. College of Electronic Science and Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210046, China;2. Key Laboratory of Radio Frequency and Micro-Nano Electronics of Jiangsu Province, Nanjing 210023, Jiangsu, China;3. College of Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China;4. School of Material Science and Engineering, Jiangsu University, Zhenjiang 212013, China;1. Department of Physics, H.P.T. Arts and R.Y.K. Science College, Nasik, Maharashtra, 422 005, India.;2. School of Molecular Sciences, The University of Western Australia, Perth, WA 6009, Australia.;3. Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, S-75120 Uppsala, Sweden.;4. Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH) S-100 44 Stockholm, Sweden. |
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| Abstract: | The catalytic mechanism and activity of transition metal atom doped C2N (M-C2N, M = Fe, Co, Ni, and Cu) for the oxygen reduction reaction (ORR) are investigated in detail by density functional theory method. All the screened M-C2N are thermodynamically stable based on the binding energy calculations. The adsorption energy results indicate that the adsorption strength of O2 and ORR intermediates are decreased in the order of Fe-C2N ˃ Co-C2N ˃ Ni-C2N ˃ Cu-C2N, in which the adsorption energy values on Cu-C2N are most close to those on the Pt(111). Based on the relative energy diagram of ORR, the energetically favorable pathway on Fe-C2N and Co-C2N is direct 4e− mechanism, in which the O–O bond is directly dissociated after the second electron transfer. While for Ni-C2N and Cu-C2N, the most favorable pathway is indirect 4e− mechanism, in which the H2O2 is formed as the intermediate product. For all studied M-C2N, the Ni-C2N and Cu-C2N hold better catalytic activity, which could attribute to the contribution of metal atom and part of its activated nitrogen atoms. |
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| Keywords: | Oxygen reduction reaction Adsorption Reaction mechanism Density functional theory |
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