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

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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.

OriginalsprogEngelsk
TidsskriftACS Catalysis
Vol/bind12
Udgave nummer4
Sider (fra-til)2561-2568
Antal sider8
ISSN2155-5435
DOI
StatusUdgivet - 18 feb. 2022

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Publisher Copyright:
© 2022 The Authors. Published by American Chemical Society

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