DOI: 10.1063/1.2431775. Redox properties of CeO2–MO2 (M=Ti, Zr, Hf, or Th) solid solutions from first principles calculations

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

10.1063/1.2431775

Crossref journal-article

AIP Publishing

Applied Physics Letters (317)

Abstract

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.

Bibliography

Andersson, D. A., Simak, S. I., Skorodumova, N. V., Abrikosov, I. A., & Johansson, B. (2007). Redox properties of CeO2âMO2 (M=Ti, Zr, Hf, or Th) solid solutions from first principles calculations. Applied Physics Letters, 90(3).

Authors 5

D. A. Andersson (first)
S. I. Simak (additional)
N. V. Skorodumova (additional)
I. A. Abrikosov (additional)
B. Johansson (additional)

References 25 Referenced 91

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Dates

Type	When
Created	18 years, 7 months ago (Jan. 18, 2007, 6:14 p.m.)
Deposited	2 years ago (July 29, 2023, 3:20 a.m.)
Indexed	3 weeks, 4 days ago (Aug. 2, 2025, 12:28 a.m.)
Issued	18 years, 7 months ago (Jan. 15, 2007)
Published	18 years, 7 months ago (Jan. 15, 2007)
Published Online	18 years, 7 months ago (Jan. 18, 2007)
Published Print	18 years, 7 months ago (Jan. 15, 2007)

Funders 0

None

BibTeX

@article{Andersson_2007, title={Redox properties of CeO2–MO2 (M=Ti, Zr, Hf, or Th) solid solutions from first principles calculations}, volume={90}, ISSN={1077-3118}, url={http://dx.doi.org/10.1063/1.2431775}, DOI={10.1063/1.2431775}, number={3}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Andersson, D. A. and Simak, S. I. and Skorodumova, N. V. and Abrikosov, I. A. and Johansson, B.}, year={2007}, month=jan }

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