Cu-doped ceria: oxygen vacancy formation made easy
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
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.
Natural Sciences Inorganic Chemistry
Research subject Chemistry with specialization in Inorganic Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-155949DOI: 10.1016/j.cplett.2011.03.091ISI: 000291478400012OAI: oai:DiVA.org:uu-155949DiVA: diva2:429238