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

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.