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

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 O-2, as well as the catalytic behaviors of CO, are simultaneously verified, which are conducted by comparing the adsorption energy Delta H, the reaction barrier Delta 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).