▎ 摘　　要

Based on the first-principles method of density functional theory (DFT), a two-dimensional graphene/amorphous ZrO2 composite carrier supported precious metal Pd single atom catalyst was designed, and the catalytic efficiency and catalytic stability of CO to CO2 in limited domain were discussed. And the effect of the rotation angle between graphene and catalyst carrier on its performance was studied. The electronic properties, transition energy barrier and partial density of states of the relaxed catalysts were calculated and analyzed by first-principles method. The results show that the sandwich structure has good stability and high electron migration, while the corner structure protects the precious metal from escaping from the surface. The reaction energy barrier shows that the catalyst can complete the reaction within the energy barrier of 0.1 similar to 0.6 eV in the process of CO catalysis, and the rotation angle can move the reactant orbit faster near the Fermi level, speeding up the reaction. We propose a structural design method for a new type of single atom catalyst, and provide a reliable design basis and new design ideas for CO catalytic oxidation and green energy.