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Charge Redistribution Mechanisms of Ceria Reduction
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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.
Keyword [en]
Ceria reduction, Cerium atoms, Charge localization, Charge redistribution, Dilute limit, Electron localizations, Light elements, Low oxygen, Oxygen pressure, Supercell calculations
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-93928DOI: 10.1103/PhysRevLett.108.135504ISI: 000302173000017Scopus ID: 2-s2.0-84859348784OAI: oai:DiVA.org:kth-93928DiVA: diva2:525133
Funder
Swedish Research Council
Note
QC 20120507Available from: 2012-05-07 Created: 2012-05-03 Last updated: 2017-12-07Bibliographically approved

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Skorodumova, Natalia V.
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