Single-Atom Catalysts Dispersed on Graphitic Carbon Nitride (g-CN): Eley-Rideal-Driven CO-to-Ethanol Conversion.

ABSTRACT: The electrochemical reduction of carbon monoxide (COER) offers a promising route for generating value-added multi-carbon (C₂₊) products, such as ethanol, but achieving high catalytic performance remains a significant challenge. Herein, we performed comprehensive density functional theory (DFT) computations to evaluate CO-to-ethanol conversion on single metal atoms anchored on graphitic carbon nitride (TM/g-CN). We showed that these metal atoms stably coordinate with edge N sites of g-CN to form active catalytic centers. Screening 20 TM/g-CN candidates, we identified V/g-CN and Zn/g-CN as optimal catalysts: both exhibit low free-energy barriers (<0.50 eV) for the key ^*CO hydrogenation steps and facilitate C-C coupling via an Eley-Rideal mechanism with a negligible kine

SUBMITTER: Wang J 

PROVIDER: S-EPMC12299792 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature