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STM Images of Anionic Defects at CeO2(111)-A Theoretical Perspective
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0001-5902-4187
Nottingham Trent Univ, Sch Sci & Technol, Nottingham, England;Malardalen Univ, Div Phys & Math Nat Sci Didact, Vasteras, Sweden.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0003-2352-0458
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0003-3570-0050
2019 (English)In: Frontiers in Chemistry, E-ISSN 2296-2646, Vol. 7, article id 212Article in journal (Refereed) Published
Abstract [en]

We present a theoretically oriented analysis of the appearance and properties of plausible candidates for the anionic defects observed in scanning tunneling microscopy (STM) experiments on CeO2(111). The simulations are based on density functional theory (DFT) and cover oxygen vacancies, fluorine impurities and hydroxyl groups in the surface and sub-surface layers. In the surface layer, all three appear as missing spots in the oxygen sublattice in filled state simulated STM images, but they are distinguishable in empty state images, where surface oxygen vacancies and hydroxyls appear as, respectively, diffuse and sharp bright features at oxygen sites, while fluorine defects appear as triangles of darkened Ce ions. In the sub-surface layer, all three defects present more complex patterns, with different combinations of brightened oxygen ion triangles and/or darkened Ce ion triangles, so we provide image maps to support experimental identification. We also discuss other properties that could be used to distinguish the defects, namely their diffusion rates and distributions.

Place, publisher, year, edition, pages
2019. Vol. 7, article id 212
Keywords [en]
simulated STM images, cerium dioxide (CeO2), density functional theory, anionic defects, reducible oxide
National Category
Condensed Matter Physics Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-389601DOI: 10.3389/fchem.2019.00212ISI: 000471137100001OAI: oai:DiVA.org:uu-389601DiVA, id: diva2:1338703
Funder
Swedish Research CouncileSSENCE - An eScience CollaborationÅForsk (Ångpanneföreningen's Foundation for Research and Development)Available from: 2019-07-24 Created: 2019-07-24 Last updated: 2019-07-24Bibliographically approved

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Wolf, Matthew J.Hermansson, KerstiKullgren, Jolla
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