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• W3155449631 endingPage "2480" @default.
• W3155449631 startingPage "2475" @default.
• W3155449631 abstract "Abstract Transition metal‐ and nitrogen‐codoped graphene (referred to as M−N−G, where M is a transition metal) has emerged as an important type of single‐atom catalysts with high selectivities and activities for electrochemical CO 2 reduction (CO 2 R) to CO. However, despite extensive previous studies on the catalytic origin, the active site in M−N−G catalysts remains puzzling. In this study, density functional theory calculations and computational hydrogen electrode model is used to investigate CO 2 R reaction energies on Zn−N−G, which exhibits outstanding catalytic performance, and to examine kinetic barriers of reduction reactions by using the climbing image nudged elastic band method. We find that single Zn atoms binding to N and C atoms in divacancy sites of graphene cannot serve as active sites to enable CO production, owing to *OCHO formation (* denotes an adsorbate) at an initial protonation process. This contradicts the widely accepted CO 2 R mechanism whereby single metal atoms are considered catalytic sites. In contrast, the C atom that is the nearest neighbor of the single Zn atom (C NN ) is found to be highly active and the Zn atom plays a role as an enhancer of the catalytic activity of the C NN . Detailed analysis of the CO 2 R pathway to CO on the C NN site reveals that *COOH is favorably formed at an initial electrochemical step, and every reaction step becomes downhill in energy at small applied potentials of about −0.3 V with respect to reversible hydrogen electrode. Electronic structure analysis is also used to elucidate the origin of the CO 2 R activity of the C NN site." @default.
• W3155449631 created "2021-04-26" @default.
• W3155449631 creator A5010950048 @default.
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• W3155449631 date "2021-05-07" @default.
• W3155449631 modified "2023-09-25" @default.
• W3155449631 title "Identification of Active Sites for CO ₂ Reduction on Graphene‐Supported Single‐Atom Catalysts" @default.
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• W3155449631 doi "https://doi.org/10.1002/cssc.202100757" @default.
• W3155449631 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33884763" @default.
• W3155449631 hasPublicationYear "2021" @default.
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