Dual Single-Atom Catalysts Unveiling Active Sites for Enhanced Ethylene Methoxycarbonylation.

species as the true active sites for the EMC reaction. Further DFT calculations reveal the electronic coupling in Ru-Zn site optimizes the d-band center near the Fermi level, and facilitates the adsorption and activation of reactants, thereby reducing the energy barrier for the C-C coupling step. This work establishes a general strategy for constructing bimetallic single-atom catalysts as precise model systems for elucidating active sites and guiding the rational design of efficient and stable catalysts for carbonylation and related transformations.