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. 2002 Oct 14;89(16):166601.
doi: 10.1103/PhysRevLett.89.166601. Epub 2002 Sep 26.

Quantum origin of the oxygen storage capability of ceria

N V Skorodumova  1 , S I Simak, B I Lundqvist, I A Abrikosov, B Johansson
Affiliations

Quantum origin of the oxygen storage capability of ceria

N V Skorodumova et al. Phys Rev Lett. .

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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