Boosting the efficiency of urea synthesis via cooperative electroreduction of N2 and CO2 on MoP

Abstract

By combining theoretical and experimental efforts, we designed the MoP-(101) surface and explored its potential as catalyst for urea production. Our computations revealed that N₂ and CO₂ reactants can be effectively reduced to urea on the MoP-(101) surface with a low limiting potential (−0.27 V); the competitive side reactions are well suppressed, and the *NHCONH species is a key reaction intermediate for the C–N coupling during urea synthesis. Our experimental measurements confirmed the above theoretical predictions: urea synthesis was achieved with the urea formation rate of 12.4 μg h⁻¹ mg⁻¹ and the faradaic efficiency of 36.5%. This work not only highlights the critical role of the abundant Mo active sites for urea electrosynthesis but also provides a new mechanism for C–N coupling, which may be used to further develop other efficient electrocatalysts.