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
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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