Catalytic CO2/CO Reduction: Gas, Aqueous, and Aprotic Phases
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Catalytic CO2/CO Reduction : Gas, Aqueous, and Aprotic Phases. / Bagger, Alexander; Christensen, Oliver; Ivaništšev, Vladislav; Rossmeisl, Jan.
I: ACS Catalysis, Bind 12, Nr. 4, 18.02.2022, s. 2561-2568.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Catalytic CO2/CO Reduction
T2 - Gas, Aqueous, and Aprotic Phases
AU - Bagger, Alexander
AU - Christensen, Oliver
AU - Ivaništšev, Vladislav
AU - Rossmeisl, Jan
N1 - 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
PY - 2022/2/18
Y1 - 2022/2/18
N2 - 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.
AB - 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.
KW - aprotic
KW - CO reduction
KW - electrochemistry
KW - Fischer−Tropsch
U2 - 10.1021/acscatal.1c05358
DO - 10.1021/acscatal.1c05358
M3 - Journal article
AN - SCOPUS:85124511429
VL - 12
SP - 2561
EP - 2568
JO - ACS Catalysis
JF - ACS Catalysis
SN - 2155-5435
IS - 4
ER -
ID: 301362579