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

04 January 2023, Version 4
This content is a preprint and has not undergone peer review at the time of posting.


Electrocatalytic conversion is a promising technology for storing renewable electricity in the chemical form. Substantial efforts have been made on the multi-carbon feedstock production,while producing nitrogen-containing chemicals like urea via C-N coupling little is known. Here, we elucidate the possible urea production on metals through co-reduction of nitric oxide (NO) and carbon oxide (CO). Based on adsorption energies calculated by DFT, we find that Cu is able to bind both *NO and *CO while not binding *H. During NO + CO co-reduction, 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.


C-N coupling
Urea synthesis
DFT Simulations
NOx removal

Supplementary materials

Electrochemical synthesis of Urea: co-reduction of nitric oxide and carbon monoxide
Computational details: setups and reference for DFT adsorption energies. Besides C-N couplings are investigated. Microkinetic modelling for illustrating the effect of applied potential has be also included. Besides, the exchange correlation functional for adsorption energies have been compared.


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