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

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 sustainable urea production.