Catalytic CO2/CO Reduction: Gas, Aqueous, and Aprotic Phases

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Abstract

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.

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Bagger, A., Christensen, O., Ivaništšev, V., & Rossmeisl, J. (2022). Catalytic CO2/CO Reduction: Gas, Aqueous, and Aprotic Phases. ACS Catalysis, 12(4), 2561–2568. https://doi.org/10.1021/acscatal.1c05358

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