Hybrid density functional theory description of oxygen vacancies in the CeO2 (1Â 1Â 0) and (1Â 0Â 0) surfaces

► This is the first hybrid density functional theory study of surface oxygen vacancy formation in the (1 1 0) and (1 0 0) surfaces of ceria. ► Comparing with previous DFT + U studies, vacancy formation energies are underestimated with DFT + U, but formation of localised Ce3+ ions is found with both methods. ► The position of the Ce3+ state in the band gap is much improved with hybrid DFT, which may have implications for the reactivity of these surfaces in catalytic reactions.