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

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Standard

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

Harvard

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

APA

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

Vancouver

Bagger A, Christensen O, Ivaništšev V, Rossmeisl J. Catalytic CO2/CO Reduction: Gas, Aqueous, and Aprotic Phases. ACS Catalysis. 2022 feb. 18;12(4):2561-2568. https://doi.org/10.1021/acscatal.1c05358

Author

Bagger, Alexander ; Christensen, Oliver ; Ivaništšev, Vladislav ; Rossmeisl, Jan. / Catalytic CO2/CO Reduction : Gas, Aqueous, and Aprotic Phases. I: ACS Catalysis. 2022 ; Bind 12, Nr. 4. s. 2561-2568.

Bibtex

@article{d4b5577f6bb74f47aca95a58b99af311,
title = "Catalytic CO2/CO Reduction: Gas, Aqueous, and Aprotic Phases",
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.",
keywords = "aprotic, CO reduction, electrochemistry, Fischer−Tropsch",
author = "Alexander Bagger and Oliver Christensen and Vladislav Ivani{\v s}t{\v s}ev and Jan Rossmeisl",
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{\textquoteright}s Horizon 2020 research and innovation program under the Marie Sk{\l}odowska–Curie grant agreement no. 101031656. Publisher Copyright: {\textcopyright} 2022 The Authors. Published by American Chemical Society",
year = "2022",
month = feb,
day = "18",
doi = "10.1021/acscatal.1c05358",
language = "English",
volume = "12",
pages = "2561--2568",
journal = "ACS Catalysis",
issn = "2155-5435",
publisher = "American Chemical Society",
number = "4",

}

RIS

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