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Charge Redistribution Mechanisms of Ceria Reduction
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2012 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 108, no 13, 135504- p.Article in journal (Refereed) Published
Abstract [en]

Charge redistribution at low oxygen vacancy concentrations in ceria have been studied in the framework of the density functional theory. We propose a model to approach the dilute limit using the results of supercell calculations. It allows one to reproduce the characteristic experimentally observed behavior of composition versus oxygen pressure dependency. We show that in the dilute limit the charge redistribution is likely to be driven by a mechanism different from the one involving electron localization on cerium atoms. We demonstrate that it can involve charge localization on light element impurities.

Place, publisher, year, edition, pages
2012. Vol. 108, no 13, 135504- p.
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Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-173657DOI: 10.1103/PhysRevLett.108.135504ISI: 000302173000017OAI: oai:DiVA.org:uu-173657DiVA: diva2:524465
Available from: 2012-05-02 Created: 2012-05-02 Last updated: 2017-12-07Bibliographically approved

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Skorodumova, Natalia V.

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