Mechanism of C-N bonds formation in electrocatalytic urea production revealed by ab initio molecular dynamics simulation.

ABSTRACT: Electrosynthesis of urea from CO₂ and NO_X provides an exceptional opportunity for human society, given the increasingly available renewable energy. Urea electrosynthesis is challenging. In order to raise the overall electrosynthesis efficiency, the most critical reaction step for such electrosynthesis, C-N coupling, needs to be significantly improved. The C-N coupling can only happen at a narrow potential window, generally in the low overpotential region, and a fundamental understanding of the C-N coupling is needed for further development of this strategy. In this regard, we perform ab initio Molecular Dynamics simulations to reveal the origin of C-N coupling under a small electrode potential window with both the dynamic nature of water as a solvent, and the electrod

SUBMITTER: Liu X 

PROVIDER: S-EPMC9482648 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature