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.

Database and Script for Micro-kinetic model

DOI: 10.26434/chemrxiv-2022-dqnwf-v3