Interfacial synergistic effect of the Cu monomer or CuO dimer modified CeO2(1 1 1) catalyst for CO oxidation

The synergistic effect at the interface of the bilayer Cu monomer or CuO dimer modified CeO2(1 1 1) catalyst for CO oxidation is investigated with density functional theory calculation. Important factors related to the synergistic effect such as interfacial ionicity, electron transfer, and charge partitioning of the Cu modifications are analyzed in detail for better understanding and control of this catalyst system.

► Both Cu monomer and CuO dimer are important for synergistic effect and CO oxidation. ► There is strong interaction between the Cu monomer and CeO2 support. ► Synergistic effect and CO adsorption can be enhanced by the CuO dimer/Cu monomer. ► Synergistic effect is due to electron transfer and charge separation at the interface.