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APS » Journals » Phys. Rev. Lett. » Volume 89 » Issue 16
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Phys. Rev. Lett. 89, 166601 (2002) [4 pages]

Quantum Origin of the Oxygen Storage Capability of Ceria

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N. V. Skorodumova1, S. I. Simak2, B. I. Lundqvist2, I. A. Abrikosov3, and B. Johansson3,4
1Department of Materials Chemistry, Uppsala University, Box 538, SE-75121 Uppsala, Sweden
2Department of Applied Physics, Chalmers University of Technology and Göteborg University, SE-41296 Göteborg, Sweden
3Condensed Matter Theory Group, Department of Physics, Box 530, S-75121 Uppsala, Sweden
4Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), SE-10044 Stockholm, Sweden

Received 5 November 2001; published 26 September 2002

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.

© 2002 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.89.166601
DOI:
10.1103/PhysRevLett.89.166601
PACS:
72.10.–d, 71.30.+h
 
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