Electronic storage capacity of ceria: role of peroxide in Aux supported on CeO2(111) facet and CO adsorption

Density functional theory (DFT+U) was used to study the adsorption of Au-x (x = 1-4) clusters on the defective CeO2(111) facet and CO adsorption on the corresponding Au-x/CeO2-x catalyst, in this work Aux clusters are adsorbed onto the CeO2-x + superoxide/peroxide surface. When Au-1 is supported on the CeO2(111) facet with an O vacancy, the strong electronegative Au delta- formed is not favorable for CO adsorption. When peroxide is adsorbed on the CeO2(111) facet with the O vacancy, Aux was oxidized, resulting in stable Aux adsorption on the defective ceria surface with peroxide, which promotes CO adsorption on the Au-x/CeO2-x catalyst. With more Au atoms in supported Aux clusters, CO adsorption on this surface becomes stronger. During both the Au being supported on CeO2-x and CO being adsorbed on Au-x/CeO2-x, CeO2 acts as an electron buffer that can store/release the electrons. These results provide a scientific understanding for the development of high-performance rare earth catalytic materials.