Electrocatalytic C-N coupling reaction to convert CO2 and N2 into urea under mild conditions has been proposed to be a promising alternative experimentally, but the development of high-stable, low-cost and...
Urea electrosynthesis under mild conditions starting from the adsorption of inert N 2 molecules has brought out a promising alternative experimentally to conquer its huge energy consumption in industrial Haber-Bosch process. The most crucial and inevitable reaction is the formation of urea precursor *NCON from *N 2 and CO based on the pre-selected reaction pathway, together with the following protonated processes. It is significant to comprehend their intrinsic intercorrelation and explore the principal descriptor from massive reaction data. Hereby, the authors study the dispersed dual-metals (homonuclear MN 3 -MN 3 moiety and heteronuclear MN 3 -M'N 3 moiety) anchored on N-doped graphene as electrocatalysts to synthesize urea. Based on the screened out 72 stable systems by ab initio molecular dynamics (AIMD) simulations as the database, six significant linear correlations between the computed Gibbs free energy and other important factors are achieved. Most encouragingly, the principal descriptor (𝚫E(*NCONH)) is established because 72% low-performance systems can be filtered out and its effective range (−1.0 eV < 𝚫EE(*NCONH) < 0.5 eV) is identified by eight optimal systems. This study not only suggests that dispersed dual-metals via MN 3 moiety can serve as promising active sites for urea production, but also identifies the principal descriptor and its effective range in high-throughput methods.
The efficient activation of the adsorbed N2 is the initial and crucial step in the electrochemical nitrogen reduction reaction (NRR) but remains a long-standing challenge. Attaching long-distance heterometal M and...
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.