C2N monolayer has shown to catalyze some important reactions, including CO oxidation and N2 hydrogenation. Herein, a first-principles theory-based computational method has been used to study the mechanism of N2O reduction and CO2 hydrogenation on Cu/C2N and Au/C2N single atom catalysts, with the metal atoms occupying the holes in the 2D C2N. For N2O reduction, Cu exhibited a lower activity than Au since the activation barriers of the rate-determining step are 1.04 eV on Cu/C2N and 1.21 eV on Au/C2N. For CO2 hydrogenation to formic acid, the rate-determining step of the dominant path on Cu/C2N has an activation barrier of 0.53 eV, lower than 0.68 eV on Au/C2N, indicating that Cu/C2N has a superior catalytic capability. These results also indicated that CO2 hydrogenation formic acid is facile at the low-temperature on a Cu/C2N catalyst. In addition, Cu/C2N exhibits a higher selectivity toward formic acid than CO. In summary, the holes in monolayer are ideal anchor sites for single Cu atoms, enabling them to catalyze the reactions such as N2O reduction and CO2 hydrogenation.

First principles investigation on the catalytic activity of Cu/C2N for N2O reduction and CO2 hydrogenation

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.