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Cu-doped ceria: oxygen vacancy formation made easy
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
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2011 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 510, no 1-3, 60-66 p.Article in journal (Refereed) Published
Abstract [en]

DFT + U calculations of Cu-doped bulk ceria are presented. The first oxygen vacancy in Cu-doped ceria forms almost spontaneously and the second vacancy is also easily created. Whether zero, one or two oxygen vacancies, the Cu dopant is in the form Cu(+ II), and prefers to be 4-coordinated in a close to planar structure. Charge compensation, structural relaxation and available Cu-O states all play roles in lowering the O vacancy formation energies, but to different degrees when the first and second oxygen vacancies are formed. The Cu-doped ceria(1 1 1) surface system behaves in a similar fashion.

Place, publisher, year, edition, pages
2011. Vol. 510, no 1-3, 60-66 p.
National Category
Natural Sciences Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-155949DOI: 10.1016/j.cplett.2011.03.091ISI: 000291478400012OAI: oai:DiVA.org:uu-155949DiVA: diva2:429238
Available from: 2011-07-04 Created: 2011-07-04 Last updated: 2017-12-11Bibliographically approved

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Hermansson, Kersti

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