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Keywords:

  • copper;
  • density functional calculations;
  • oxidation;
  • palladium;
  • reaction mechanisms
Thumbnail image of graphical abstract

A tandem cycle ride: The catalytic reaction mechanism of CO oxidation over Pd-Cu-Clx/γ-Al2O3 is proposed based on DFT studies. There are two catalytic cycles in the CO oxidation process, the palladium cycle ( (green)) and the copper cycle ( (red)).