title: Quantum origin of the oxygen storage capability of ceria.
abstract: The microscopic mechanism behind the extraordinary ability of ceria to store, release, and transport oxygen is explained on the basis of first-principles quantum mechanical simulations. The oxygen-vacancy formation energy in ceria is calculated for different local environments. The reversible CeO2-Ce2O3 reduction transition associated with oxygen-vacancy formation and migration is shown to be directly coupled with the quantum process of electron localization.
authors.affiliation: Department of Materials Chemistry, Uppsala University, Box 538, Sweden.
authors.forename: N V
authors.initials: NV
authors.lastname: Skorodumova
authors.forename: S I
authors.initials: SI
authors.lastname: Simak
authors.forename: B I
authors.initials: BI
authors.lastname: Lundqvist
authors.forename: I A
authors.initials: IA
authors.lastname: Abrikosov
authors.forename: B
authors.initials: B
authors.lastname: Johansson