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Charge Redistribution Mechanisms of Ceria Reduction
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Royal Institute Technology.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
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
American Physical Society , 2012. Vol. 108, no 13, 135504- p.
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-76952DOI: 10.1103/PhysRevLett.108.135504ISI: 000302173000017OAI: oai:DiVA.org:liu-76952DiVA: diva2:524359
Note
Funding Agencies|Swedish Research Council, (VR)||Swedish Government||Available from: 2012-05-02 Created: 2012-04-27 Last updated: 2017-12-07
In thesis
1. Thermal properties of materials from first principles
Open this publication in new window or tab >>Thermal properties of materials from first principles
2012 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In the search of clean and efficient energy sources intermediate temperature solid oxide fuel cells are among the prime candidates. What sets the limit of their efficiency is the solid electrolyte. A promising material for the electrolyte is ceria. This thesis aims to improve the characteristics of these electrolytes and help provide thorough physical understanding of the processes involved. This is realised using first principles calculations.

The class of methods based on density functional theory generally ignores temperature effects. To accurately describe the intermediate temperature characteristics I have made adjustments to existing frameworks and developed a qualitatively new method. The new technique, the high temperature effective potential method, is a general theory. The validity is proven on a number of model systems.

Other subprojects include low-dimensional segregation effects, adjustments to defect concentration formalism and optimisations of ionic conductivity.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2012. 62 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1453
National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-78755 (URN)978-91-7519-884-2 (ISBN)
Public defence
2012-06-15, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 14:00 (English)
Opponent
Supervisors
Available from: 2012-06-20 Created: 2012-06-20 Last updated: 2012-06-20Bibliographically approved

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Hellman, OlleSimak, Sergey

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