Electrochemical synthesis of urea on MBenes

Urea is an important raw material in the chemical industry and is widely used as a nitrogen source in chemical fertilizers. The current industrial urea synthesis not only requires harsh reaction conditions, but also consumes most of the NH₃ obtained through artificial synthesis. The conversion of N₂ and CO₂ into urea through electrochemical reactions under ambient conditions represents a novel green urea synthesis method. However, the large-scale promotion of this method is limited by the lack of suitable electrocatalysts. Here, by means of density functional theory computations, we systematically study the catalytic activity of three experimentally available two-dimensional metal borides (MBenes), Mo₂B₂, Ti₂B₂, and Cr₂B₂ toward simultaneous electrocatalytic coupling of N₂ and CO₂ to produce urea under ambient conditions. According to our results, these three MBenes not only have superior intrinsic basal activity for urea formation, with limiting potentials ranging from -0.49 to -0.65 eV, but also can significantly suppress the competitive reaction of N₂ reduction to NH₃. In particular, 2D Mo₂B₂ and Cr₂B₂ possess superior capacity to suppress surface oxidation and self-corrosion under electrochemical reaction conditions, rendering them relatively promising electrocatalysts for urea production. Our work paves the way for the electrochemical synthesis of urea.