Chemical activity of oxygen vacancies on ceria: a combined experimental and theoretical study on CeO2(111)

Abstract

The chemical activity of oxygen vacancies on well-defined, single-crystal CeO₂(111)-surfaces is investigated using CO as a probe molecule. Since no previous measurements are available, the assignment of the CO ν₁ stretch frequency as determined by IR-spectroscopy for the stoichiometric and defective surfaces are aided by ab initio electronic structure calculations using density functional theory (DFT).