Non-metal boron atoms on a CuB₁₂ monolayer as efficient catalytic sites for urea production.

ABSTRACT: An 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 highly stable, low-cost and high-performance non-metal catalytic sites remains rare and challenging. Herein, a global-minimum CuB₁₂ monolayer with superior stability has been identified based on first-principles computations, and the most significant finding is that the CuB₁₂ monolayer possesses the best catalytic activity among the reported urea catalysts thermodynamically and kinetically. All possible reaction pathways to form urea (NH₂CONH₂) starting from the CO₂ molecule and N₂ molecule, including the CO₂ pat

SUBMITTER: Zhu C 

PROVIDER: S-EPMC8809401 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature