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Quantum origin of the oxygen storage capability of ceria
N V Skorodumova1, S I Simak, B I Lundqvist
1Department of Materials Chemistry, Uppsala University, Box 538, Sweden.
Physical Review Letters
|October 26, 2002
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.