Adsorption of CO on Cu1/CeO2(110) surface with different oxygen defects: DFT + U

Adsorption of CO on ideal and oxygen deficient Cu1/CeO2(110) surfaces was studied by density functional theory (DFT), and the adsorption characteristics of CO molecules at different sites on the modelled catalyst surface were calculated and analyzed. The results show that Cu-doping can significantly improve the adsorption performance of CO on the catalyst surface. The top position is the most stable adsorption site of CO, but the adsorption of CO on empty acupoints is very weak. Compared with the ideal surface, the linear defect structure can promote the adsorption of CO on the catalyst surface. The PDOS analysis of adsorption configuration shows that a large number of orbital hybridization may be the reason for the strong adsorption performance of CO on Cu1/CeO2(110) surface.