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Selectivity of CO2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps

Authors

  • Dr. Xiaowa Nie,

    1. William G. Lowrie Department of Chemical & Biomolecular Engineering, The Ohio State University, 221A Koffolt Laboratories, 140 West 19th Ave., Columbus, OH 43210 (USA)
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  • Monica R. Esopi,

    1. Department of Chemical Engineering, Pennsylvania State University, 104 Fenske Lab, University Park, PA 16802 (USA)
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  • Prof. Michael J. Janik,

    Corresponding author
    1. Department of Chemical Engineering, Pennsylvania State University, 104 Fenske Lab, University Park, PA 16802 (USA)
    • Department of Chemical Engineering, Pennsylvania State University, 104 Fenske Lab, University Park, PA 16802 (USA)
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  • Prof. Aravind Asthagiri

    Corresponding author
    1. William G. Lowrie Department of Chemical & Biomolecular Engineering, The Ohio State University, 221A Koffolt Laboratories, 140 West 19th Ave., Columbus, OH 43210 (USA)
    • William G. Lowrie Department of Chemical & Biomolecular Engineering, The Ohio State University, 221A Koffolt Laboratories, 140 West 19th Ave., Columbus, OH 43210 (USA)
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  • We acknowledge the Ohio Supercomputing Center for providing the computational resources for this work. This work was supported by the Center for Atomic Level Catalyst Design, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001058.

Abstract

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In DFT-Rechnungen zu den Aktivierungsbarrieren von Elementarreaktionen, die die Rolle von Wasser-Solvatisierung berücksichtigen, wurde ein neuer Pfad für die Elektroreduktion von CO2 zu Methan und Ethylen auf Cu(111) identifiziert. Methan wird durch Reduktion von CO zu COH gebildet (Pfad II), was zu CHx-Spezies führt, die Methan und Ethylen produzieren können, wie experimentell beobachtet wurde.

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