Quantum origin of the oxygen storage capability of ceria |
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| Authors: | Skorodumova N V Simak S I Lundqvist B I Abrikosov I A Johansson B |
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| Institution: | Department of Materials Chemistry, Uppsala University, Box 538, Sweden. |
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| 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. |
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