Enhanced conversion of CO 2 into C 2 H 4 on single atom Cu-anchored graphitic carbon nitride: Synergistic diatomic active sites interaction.

Single atom metal-nitrogen-carbon materials have emerged as remarkably potent catalysts, demonstrating unprecedented potential for the photo-driven reduction of CO ₂ . Herein, a unique Cu@g-C ₃ N ₅ catalyst obtained by cooperation of single atom Cu and nitrogen-rich g-C ₃ N ₅ is proposed. The particular CuN diatomic active sites (DAS) in Cu@g-C ₃ N ₅ contribute to the formation of highly stable CuOCN adsorption, a key configuration for CO ₂ activation and CC coupling. The synergistic diatomic active sites interaction is found responsible for the efficient photoreduction of CO ₂ to C ₂ H ₄ which has been demonstrated in our Gibbs free energy calculation and COHP analysis. The CO ₂ activation mechanism was studied, the charge density difference and DOS analysis show that the low oxidation state Cu atom significantly affects the electronic structure of g-C ₃ N ₅ and then enhance the catalytic activity of CO ₂ hydrogenation.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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