Oxygen vacancy pairs were suggested to play a role in the reduction of NO

molecules on ceria and for the oxidation processes of reducible rare-earth oxides.

The formation energy of the oxygen vacancy pairs and the changes in the structural

and electronic properties of the ceria (110) surface with oxygen vacancy pairs were

investigated using density-functional theory (DFT+U) methodology within the

generalized gradient approximation. It was found that the excess electrons localize

on the Ce ions neighbouring the vacancies, and the most stable structure for the

oxygen vacancy pairs on the ceria (110) surface was at next-nearest-neighbour site.

Oxygen Vacancy Pairs on CeO2(110): a DFT+U Study. Z.Yang, X.Yu, Z.Lu, S.Li,

K.Hermansson: Physics Letters A, 2009, 373[31], 2786-92