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Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia
Authors:Shuo Wang  Lei Li  Kwan San Hui  Feng Bin  Wei Zhou  Xi Fan  E. Zalnezhad  Jing Li  Kwun Nam Hui
Affiliation:1. Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Avenida da Universidade, Taipa, Macau SAR, Macau, P. R. China;2. Hefei National Laboratory for Physical Sciences at the Microscale, Collaborative Innovation Center of Chemistry for Energy Materials, University of Science and Technology of China, Hefei, 230026 P. R. China;3. School of Engineering, Faculty of Science, University of East Anglia, Norwich, NR4 7TJ UK;4. State Key Laboratory of High-Temperature Gas Dynamics, Institute of Mechanics, Chinese Academy of Science, Beijing, 100190 P. R. China;5. Department of Mechanical & Electrical Engineering, Xiamen University, Xiamen, 361005 P. R. China;6. Chinese Academy of Sciences, Ningbo Institute of Materials Technology, Engineering, Ningbo, 315201 P. R. China;7. Department of Chemical and Biomedical Engineering, University of Texas At San Antonio, San Antonio, TX, USA
Abstract:
Keywords:density functional theory calculations  electrocatalysis  MXene  nitrogen reduction reaction  single-atom catalysts
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