Catalytic CO2/CO Reduction: Gas, Aqueous, and Aprotic Phases
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- acscatal.1c05358
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The catalytic reduction of CO2/CO is key to reducing the carbon footprint and producing the chemical building blocks needed for society. In this work, we performed a theoretical investigation of the differences and similarities of the CO2/CO catalytic reduction reactions in gas, aqueous solution, and aprotic solution. We demonstrate that the binding energy serves as a good descriptor for the gaseous and aqueous phases and allows catalysts to be categorized by reduction products. The CO* vs O* and CO* vs H* binding energies for these phases give a convenient mapping of catalysts regarding their main product for the CO2/CO reduction reactions. However, for the aprotic phase, descriptors alone are insufficient for the mapping. We show that a microkinetic model (including the CO* and H* binding energies) allows spanning and interpreting the reaction space for the aprotic phase.
Original language | English |
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Journal | ACS Catalysis |
Volume | 12 |
Issue number | 4 |
Pages (from-to) | 2561-2568 |
Number of pages | 8 |
ISSN | 2155-5435 |
DOIs | |
Publication status | Published - 18 Feb 2022 |
Bibliographical note
Funding Information:
A.B., O.C., V.I., and J.R. acknowledge the Danish National Research Foundation Centers of Excellence, The Center for High Entropy Alloys Catalysis (Project DNRF149), and the Independent Research Fund Denmark, grant no. 0217-00014B. In addition, V.I. received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska–Curie grant agreement no. 101031656.
Publisher Copyright:
© 2022 The Authors. Published by American Chemical Society
- aprotic, CO reduction, electrochemistry, Fischer−Tropsch
Research areas
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