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Redox properties of CeO2-MO2 (M=Ti, Zr, Hf, or Th) solid solutions from first principles calculations
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. (Condensed Matter Theory Group)
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2007 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 90, no 3, 031909- p.Article in journal (Refereed) Published
Abstract [en]

The authors have used density functional theory calculations to investigate how the redox thermodynamics and kinetics of CeO2 are influenced by forming solid solutions with TiO2, ZrO2, HfO2, and ThO2. Reduction is facilitated by dissolving TiO2 (largest improvement), HfO2, or ZrO2 (least improvement), while ThO2 makes reduction slightly more difficult. The migration barrier is much lower in the neighborhood of a Ti (largest decrease), Hf, or Zr (least decrease), while the binding energy of solute ions and vacancies increases in the same sequence. They rationalize the properties of ceria solid solutions in terms of defect cluster relaxations.

Place, publisher, year, edition, pages
2007. Vol. 90, no 3, 031909- p.
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Physical Sciences
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URN: urn:nbn:se:uu:diva-146491DOI: 10.1063/1.2431775ISI: 000243582400031OAI: oai:DiVA.org:uu-146491DiVA: diva2:398273
Available from: 2011-02-17 Created: 2011-02-17 Last updated: 2012-03-29Bibliographically approved

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Skorodumova, Natalia V.Johansson, Börje

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