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      Exploring the mechanistic role of alloying elements in copper-based electrocatalysts for the reduction of carbon dioxide to methane


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          The promise of electrochemically reducing excess anthropogenic carbon dioxide into useful chemicals and fuels has gained significant interest. Recently, indium–copper (In–Cu) alloys have been recognized as prospective catalysts for the carbon dioxide reduction reaction (CO 2RR), although they chiefly yield carbon monoxide. Generating further reduced C 1 species such as methane remains elusive due to a limited understanding of how In–Cu alloying impacts electrocatalysis. In this work, we investigated the effect of alloying In with Cu for CO 2RR to form methane through first-principles simulations. Compared with pure copper, In–Cu alloys suppress the hydrogen evolution reaction while demonstrating superior initial CO 2RR selectivity. Among the alloys studied, In 7Cu 10 exhibited the most promising catalytic potential, with a limiting potential of −0.54 V versus the reversible hydrogen electrode. Analyses of adsorbed geometries and electronic structures suggest that this decreased overpotential arises primarily from electronic perturbations around copper and indium ions and carbon–oxygen bond stability. This study outlines a rational strategy to modulate metal alloy compositions and design synergistic CO 2RR catalysts possessing appreciable activity and selectivity.

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                Author and article information

                Front Chem
                Front Chem
                Front. Chem.
                Frontiers in Chemistry
                Frontiers Media S.A.
                07 August 2023
                : 11
                : 1235552
                [1] 1 School of Rehabilitation Medicine , Binzhou Medical University , Yantai, China
                [2] 2 Research Center for Leather and Protein of College of Chemistry and Chemical Engineering , Yantai University , Yantai, China
                [3] 3 Department of Physics , Binzhou Medical College , Yantai, China
                [4] 4 School of Pharmacy (School of Enology) , Binzhou Medical College , Yantai, China
                Author notes

                Edited by: Hussein Znad, Curtin University, Australia

                Reviewed by: Andrea Marchionni, National Research Council (CNR), Italy

                Ajay V. Munde, Dr. Babasaheb Ambedkar Marathwada University, India

                *Correspondence: Jiale Qu, qujiale@ 123456buaa.edu.cn Shanshan Wang, jwangshan@ 123456163.com
                [ † ]

                These authors have contributed equally to this work

                Copyright © 2023 Hao, Duan, Leng, Liu, Li, Wang and Qu.

                This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

                : 06 June 2023
                : 24 July 2023
                This study was funded by the Scientific Research Foundation of Binzhou Medical University (No. 500112304600) and the Shandong Provincial Small and Medium-sized Enterprise Promotion (Nos 2022TSGC1354 and 2022TSGC2552).
                Original Research
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                Catalytic Reactions and Chemistry

                first-principles calculations,electrochemical co2 reduction reaction,alloying effect,in–cu alloy catalyst,overpotential


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