Redox properties of CeO2-MO2 MO2 (M=Ti, Zr, Hf or Th) solid solutions from first principles calculations

QC 20100622
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.

Simak, Sergey,1967-Linköpings universitet,Tekniska högskolan,Teoretisk Fysik(Swepub:liu)sersi78 (author)
Skorodumova, Natalia V.Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group(Swepub:uu)nasko424 (author)
Abrikosov, Igor,1965-Linköpings universitet,Tekniska högskolan,Teoretisk Fysik(Swepub:liu)igoab43 (author)
Johansson, BörjeUppsala universitet,KTH,Tillämpad materialfysik,Fysiska institutionen,Condensed Matter Theory Group,KTH, och Uppsala universitet(Swepub:uu)borjejs (author)
KTHMaterialvetenskap (creator_code:org_t)

By the author/editor: Andersson, David ...; Simak, Sergey, 1 ...; Skorodumova, Nat ...; Abrikosov, Igor, ...; Johansson, Börje

About the subject

ENGINEERING AND TECHNOLOGY: ENGINEERING AND ...; and Other Engineerin ...; and Other Engineerin ...

By the university: Royal Institute of Technology; Uppsala University; Linköping University

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