title: Electronic storage capacity of ceria: role of peroxide in Aux supported on CeO2(111) facet and CO adsorption.
abstract: Density functional theory (DFT+U) was used to study the adsorption of Aux (x = 1-4) clusters on the defective CeO2(111) facet and CO adsorption on the corresponding Aux/CeO2-x catalyst, in this work Aux clusters are adsorbed onto the CeO2-x + superoxide/peroxide surface. When Au1 is supported on the CeO2(111) facet with an O vacancy, the strong electronegative Au(δ-) 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 Aux/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 Aux/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.
authors.affiliation: Research Institute of Applied Catalysis, Shanghai Institute of Technology, 100 Haiquan Road, Shanghai 201418, P. R. China. hyli@sit.edu.cn.
authors.forename: Yinli
authors.initials: Y
authors.lastname: Liu
authors.forename: Huiying
authors.initials: H
authors.lastname: Li
authors.forename: Jun
authors.initials: J
authors.lastname: Yu
authors.forename: Dongsen
authors.initials: D
authors.lastname: Mao
authors.forename: Guanzhong
authors.initials: G
authors.lastname: Lu