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The main factors influencing the O vacancy formation on the Ir doped ceria surface: a DFT+U study
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
2010 (English)In: European Physical Journal B: Condensed Matter Physics, ISSN 1434-6028, E-ISSN 1434-6036, Vol. 77, no 3, 373-380 p.Article in journal (Refereed) Published
Abstract [en]

The effects of Ir doping on the oxygen vacancy formation energy have been investigated using the DFT+U method, i.e., first-principles density functional theory calculations with the inclusion of the on-site Coulomb interaction. The main factors influencing the reducibility of Ir-doped ceria are studied carefully. It is found that, although the Ir doping induces gap states (MIGS) as do other noble metals (Pd, Pt, Rh), the structural relaxation (instead of the electronic structure relaxation) is the main factor responsible for the decrease of the oxygen vacancy formation energy, i.e., the Ir doping makes structural distortions much more exothermic for the reduced ceria.

Place, publisher, year, edition, pages
2010. Vol. 77, no 3, 373-380 p.
National Category
Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-134118DOI: 10.1140/epjb/e2010-00295-xISI: 000283586100008OAI: oai:DiVA.org:uu-134118DiVA: diva2:373983
Available from: 2010-12-02 Created: 2010-11-22 Last updated: 2017-12-12Bibliographically approved

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Hermansson, Kersti

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