Electrochemical Synthesis of Urea: Co-reduction of Nitric Oxide and Carbon Monoxide

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Electrochemical Synthesis of Urea : Co-reduction of Nitric Oxide and Carbon Monoxide. / Wan, Hao; Wang, Xingli; Tan, Lei; Filippi, Michael; Strasser, Peter; Rossmeisl, Jan; Bagger, Alexander.

I: ACS Catalysis, Bind 13, Nr. 3, 2023, s. 1926-1933.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Wan, H, Wang, X, Tan, L, Filippi, M, Strasser, P, Rossmeisl, J & Bagger, A 2023, 'Electrochemical Synthesis of Urea: Co-reduction of Nitric Oxide and Carbon Monoxide', ACS Catalysis, bind 13, nr. 3, s. 1926-1933. https://doi.org/10.1021/acscatal.2c05315

APA

Wan, H., Wang, X., Tan, L., Filippi, M., Strasser, P., Rossmeisl, J., & Bagger, A. (2023). Electrochemical Synthesis of Urea: Co-reduction of Nitric Oxide and Carbon Monoxide. ACS Catalysis, 13(3), 1926-1933. https://doi.org/10.1021/acscatal.2c05315

Vancouver

Wan H, Wang X, Tan L, Filippi M, Strasser P, Rossmeisl J o.a. Electrochemical Synthesis of Urea: Co-reduction of Nitric Oxide and Carbon Monoxide. ACS Catalysis. 2023;13(3):1926-1933. https://doi.org/10.1021/acscatal.2c05315

Author

Wan, Hao ; Wang, Xingli ; Tan, Lei ; Filippi, Michael ; Strasser, Peter ; Rossmeisl, Jan ; Bagger, Alexander. / Electrochemical Synthesis of Urea : Co-reduction of Nitric Oxide and Carbon Monoxide. I: ACS Catalysis. 2023 ; Bind 13, Nr. 3. s. 1926-1933.

Bibtex

@article{dd7d82bf255f47f4bd0db179e2cf6147,
title = "Electrochemical Synthesis of Urea: Co-reduction of Nitric Oxide and Carbon Monoxide",
abstract = "Electrocatalytic conversion is a promising technology for storing renewable electricity in the chemical form. Substantial efforts have been made on the multicarbon feedstock production, while little is known about producing nitrogen-containing chemicals like urea via C-N coupling. Here, we elucidate the possible urea production on metals through coreduction of nitric oxide (NO) and carbon oxide (CO). Based on adsorption energies calculated by density functional theory (DFT), we find that Cu is able to bind both *NO and *CO while not binding *H. During NO + CO coreduction, we identify two kinetically and thermodynamically possible C-N couplings via *CO + *N and *CONH + *N, and further hydrogenation leads to urea formation. A 2-D activity heatmap has been constructed for describing nitrogen conversion to urea. This work provides a clear example of using computational simulations to predict selective and active materials for urea production.",
keywords = "C−N coupling, DFT Simulations, Electrocatalysis, NO Removal, Urea Synthesis",
author = "Hao Wan and Xingli Wang and Lei Tan and Michael Filippi and Peter Strasser and Jan Rossmeisl and Alexander Bagger",
note = "Funding Information: We acknowledge support from the Research Grant No. 9455 from VILLUM FONDEN. The Center for High Entropy Alloys Catalysis is sponsored by the Danish National Research Foundation centers of excellence, Project DNRF149. A.B. acknowledges assistance from the Carlsberg Foundation (CF21-0144). P.S. acknowledges financial support by the European Union{\textquoteright}s Horizon 2020 research and innovation programme under grant No. 101006701, EcoFuel. Publisher Copyright: {\textcopyright} 2023 American Chemical Society.",
year = "2023",
doi = "10.1021/acscatal.2c05315",
language = "English",
volume = "13",
pages = "1926--1933",
journal = "ACS Catalysis",
issn = "2155-5435",
publisher = "American Chemical Society",
number = "3",

}

RIS

TY - JOUR

T1 - Electrochemical Synthesis of Urea

T2 - Co-reduction of Nitric Oxide and Carbon Monoxide

AU - Wan, Hao

AU - Wang, Xingli

AU - Tan, Lei

AU - Filippi, Michael

AU - Strasser, Peter

AU - Rossmeisl, Jan

AU - Bagger, Alexander

N1 - Funding Information: We acknowledge support from the Research Grant No. 9455 from VILLUM FONDEN. The Center for High Entropy Alloys Catalysis is sponsored by the Danish National Research Foundation centers of excellence, Project DNRF149. A.B. acknowledges assistance from the Carlsberg Foundation (CF21-0144). P.S. acknowledges financial support by the European Union’s Horizon 2020 research and innovation programme under grant No. 101006701, EcoFuel. Publisher Copyright: © 2023 American Chemical Society.

PY - 2023

Y1 - 2023

N2 - Electrocatalytic conversion is a promising technology for storing renewable electricity in the chemical form. Substantial efforts have been made on the multicarbon feedstock production, while little is known about producing nitrogen-containing chemicals like urea via C-N coupling. Here, we elucidate the possible urea production on metals through coreduction of nitric oxide (NO) and carbon oxide (CO). Based on adsorption energies calculated by density functional theory (DFT), we find that Cu is able to bind both *NO and *CO while not binding *H. During NO + CO coreduction, we identify two kinetically and thermodynamically possible C-N couplings via *CO + *N and *CONH + *N, and further hydrogenation leads to urea formation. A 2-D activity heatmap has been constructed for describing nitrogen conversion to urea. This work provides a clear example of using computational simulations to predict selective and active materials for urea production.

AB - Electrocatalytic conversion is a promising technology for storing renewable electricity in the chemical form. Substantial efforts have been made on the multicarbon feedstock production, while little is known about producing nitrogen-containing chemicals like urea via C-N coupling. Here, we elucidate the possible urea production on metals through coreduction of nitric oxide (NO) and carbon oxide (CO). Based on adsorption energies calculated by density functional theory (DFT), we find that Cu is able to bind both *NO and *CO while not binding *H. During NO + CO coreduction, we identify two kinetically and thermodynamically possible C-N couplings via *CO + *N and *CONH + *N, and further hydrogenation leads to urea formation. A 2-D activity heatmap has been constructed for describing nitrogen conversion to urea. This work provides a clear example of using computational simulations to predict selective and active materials for urea production.

KW - C−N coupling

KW - DFT Simulations

KW - Electrocatalysis

KW - NO Removal

KW - Urea Synthesis

U2 - 10.1021/acscatal.2c05315

DO - 10.1021/acscatal.2c05315

M3 - Journal article

AN - SCOPUS:85146607127

VL - 13

SP - 1926

EP - 1933

JO - ACS Catalysis

JF - ACS Catalysis

SN - 2155-5435

IS - 3

ER -

ID: 336750721