Charge Redistribution Mechanisms of Ceria Reduction
2012 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 108, no 13, 135504- p.Article in journal (Refereed) Published
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.
Ceria reduction, Cerium atoms, Charge localization, Charge redistribution, Dilute limit, Electron localizations, Light elements, Low oxygen, Oxygen pressure, Supercell calculations
IdentifiersURN: urn:nbn:se:kth:diva-93928DOI: 10.1103/PhysRevLett.108.135504ISI: 000302173000017ScopusID: 2-s2.0-84859348784OAI: oai:DiVA.org:kth-93928DiVA: diva2:525133
FunderSwedish Research Council
QC 201205072012-05-072012-05-032012-05-07Bibliographically approved