Oxygen chemistry of halogen-doped CeO2(111)
We study substitutional fluorine, chlorine and bromine impurities at CeO2(111), and their effects on the oxygen chemistry of the surface, using density functional theory. We find that impurity formation results in a halide ion and one Ce3+ion for all three halogens, although the formation energy depends strongly on the identity of the halogen; however, once formed, all three halogens exhibit a sim
