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