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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Skorodumova et al. (2002) studied this question.
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