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Cu-doped ceria: Oxygen vacancy formation made easy
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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.
Keyword [en]
DENSITY-FUNCTIONAL THEORY, GAS SHIFT REACTION, CATALYSTS, OXIDE, CO, OXIDATION, TEMPERATURE, SURFACES, COPPER, ATOMS
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:kth:diva-35630DOI: 10.1016/j.cplett.2011.03.091ISI: 000291478400012Scopus ID: 2-s2.0-79958862576OAI: oai:DiVA.org:kth-35630DiVA: diva2:429422
Funder
Swedish Research Council
Note
QC 20110704Available from: 2011-07-04 Created: 2011-07-04 Last updated: 2017-12-11Bibliographically approved

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