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Redox properties of...
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Andersson, David A.KTH,Materialvetenskap
(author)
Redox properties of CeO2-MO2 MO2 (M=Ti, Zr, Hf or Th) solid solutions from first principles calculations
- Article/chapterEnglish2007
Publisher, publication year, extent ...
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AIP Publishing,2007
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printrdacarrier
Numbers
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LIBRIS-ID:oai:DiVA.org:kth-6889
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-6889URI
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https://doi.org/10.1063/1.2431775DOI
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-146491URI
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https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-39364URI
Supplementary language notes
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Language:English
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Summary in:English
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Classification
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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QC 20100622
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The authors have used density functional theory calculations to investigate how the redox thermodynamics and kinetics of CeO2 are influenced by forming solid solutions with TiO2, ZrO2, HfO2, and ThO2. Reduction is facilitated by dissolving TiO2 (largest improvement), HfO2, or ZrO2 (least improvement), while ThO2 makes reduction slightly more difficult. The migration barrier is much lower in the neighborhood of a Ti (largest decrease), Hf, or Zr (least decrease), while the binding energy of solute ions and vacancies increases in the same sequence. They rationalize the properties of ceria solid solutions in terms of defect cluster relaxations.
Subject headings and genre
Added entries (persons, corporate bodies, meetings, titles ...)
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Simak, Sergey,1967-Linköpings universitet,Tekniska högskolan,Teoretisk Fysik(Swepub:liu)sersi78
(author)
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Skorodumova, Natalia V.Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group(Swepub:uu)nasko424
(author)
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Abrikosov, Igor,1965-Linköpings universitet,Tekniska högskolan,Teoretisk Fysik(Swepub:liu)igoab43
(author)
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Johansson, BörjeUppsala universitet,KTH,Tillämpad materialfysik,Fysiska institutionen,Condensed Matter Theory Group,KTH, och Uppsala universitet(Swepub:uu)borjejs
(author)
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KTHMaterialvetenskap
(creator_code:org_t)
Related titles
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In:Applied Physics Letters: AIP Publishing90:3, s. 031909-0003-69511077-3118
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