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Theoretical Investigations into Defected Graphene for Electrochemical Reduction of CO2

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SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, 443 Via Ortega, Stanford, California 94305, United States
Rowland Institute, Harvard University, Cambridge, Massachusetts 02142, United States
§ SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States
Cite this: ACS Sustainable Chem. Eng. 2017, 5, 11, 11080–11085
Publication Date (Web):October 10, 2017
Copyright © 2017 American Chemical Society

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    Despite numerous experimental efforts that have been dedicated to studying carbon-based materials for electrochemical reduction of CO2, a rationalization of the associated trends in the intrinsic activity of different active motifs has so far been elusive. In the present work, we employ density functional theory calculations to examine a variety of different active sites in N-doped graphene to give a comprehensive outline of the trends in activity. We find that adsorption energies of COOH* and CO* do not follow the linear scaling relationships observed for the pure transition metals, and this unique scaling is rationalized through differences in electronic structure between transition metals and defected graphene. This finding rationalizes most of the experimental observations on the carbon-based materials which present promising catalysts for the two-electron reduction of CO2 to CO. With this simple thermodynamic analysis, we identify several active sites that are expected to exhibit a comparable or even better activity to the state-of-the-art gold catalyst, and several configurations are suggested to be selective for CO2RR over HER.

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