D-Electron Asymmetry-Driven CN Coupling on Heteronuclear Dual-Atom Catalysts for Sustainable Urea Electrosynthesis.

ABSTRACT: The transition toward carbon-neutral chemical manufacturing calls for innovative strategies to produce nitrogen-based compounds with minimal environmental impact. Urea, a key nitrogen-rich chemical, is currently synthesized via the energy-intensive Bosch-Meiser process, which relies heavily on fossil fuel-derived ammonia. As a sustainable alternative, electrochemical urea synthesis (ECUS) enables the direct coupling of nitrogenous and carbonaceous precursors under ambient conditions, yet remains hampered by sluggish kinetics and poor selectivity-particularly in the critical C─N bond formation step. Here, density functional theory (DFT) calculations is integrated with data-driven machine learning to systematically explore the activity landscape of nitrogen-doped graphene-supported dual-meta

SUBMITTER: Jiang Z 

PROVIDER: S-EPMC12561354 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature