An investigation of CeO2: Local structures of doped Ag2+ and oxidation of adsorbed CO

Abstract

Abstract Based on the perturbation formulas of the spin Hamiltonian parameters (i.e., g factors and hyperfine structure constants A), the electron paramagnetic resonance (EPR) spectra (labeled as: signals a, b and c) are comprehensively investigated, from which the local environments of three different doped Ag2+ sites can be obtained and are characterized by coordinated and electronic structures. Meanwhile, the adsorption properties of CO, CO2 and O2, as well as the catalytic behaviors of CO, are simultaneously verified, which are conducted by comparing the adsorption energy ∆H, the reaction barrier ∆E of pure and the Ag doped CeO2 surface (111). In addition, the micro-mechanism and role of doped Ag2+ in CeO2 are explored from the interactions between the central Ag2+ and ligand oxygen ions, which are represented as covalence factor N and partial density of states (PDOS).