Advanced search
1 file | 3.42 MB

Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects

(2014) JOURNAL OF MATERIALS CHEMISTRY A. 2(33). p.13723-13737
Author
Organization
Project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
Abstract
The modification of CeO2 properties by means of aliovalent doping is investigated within the ab-initio density functional theory framework. Lattice parameters, dopant atomic radii, bulk moduli and thermal expansion coefficients of fluorite type Ce1−xMxO2−y (with M= Mg, V, Co, Cu, Zn, Nb, Ba, La, Sm, Gd, Yb, and Bi) are presented for 0.00 ≤ x ≤ 0.25. The relative stability of the dopants is discussed, and the influence of oxygen vacancies is investigated. It is shown that oxygen vacancies tend to increase the lattice parameter, and strongly decrease the bulk modulus. Defect formation energies are correlated with calculated crystal radii and covalent radii of the dopants, and are shown to present no simple trend. The previously observed inverse relation between the thermal expansion coefficient and the bulk modulus [J. Am. Ceram. Soc. 97(1), 258 (2014)] is shown to persist independent of the inclusion of charge compensating vacancies.
Keywords
IONIC-CONDUCTIVITY, OXYGEN VACANCIES, ELECTRICAL-PROPERTIES, CO OXIDATION, BUFFER LAYERS, X-RAY-DIFFRACTION, AUGMENTED-WAVE METHOD, EARTH-DOPED CERIA, THERMAL-EXPANSION COEFFICIENT, SOLID-OXIDE FUEL

Downloads

  • Vanpoucke CeO2MplusVac Rev1 v1.1.pdf
    • full text
    • |
    • open access
    • |
    • PDF
    • |
    • 3.42 MB

Citation

Please use this url to cite or link to this publication:

Chicago
Vanpoucke, Danny, Patrick Bultinck, Stefaan Cottenier, Veronique Van Speybroeck, and Isabel Van Driessche. 2014. “Aliovalent Doping of CeO2: DFT Study of Oxidation State and Vacancy Effects.” Journal of Materials Chemistry A 2 (33): 13723–13737.
APA
Vanpoucke, Danny, Bultinck, P., Cottenier, S., Van Speybroeck, V., & Van Driessche, I. (2014). Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects. JOURNAL OF MATERIALS CHEMISTRY A, 2(33), 13723–13737.
Vancouver
1.
Vanpoucke D, Bultinck P, Cottenier S, Van Speybroeck V, Van Driessche I. Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects. JOURNAL OF MATERIALS CHEMISTRY A. 2014;2(33):13723–37.
MLA
Vanpoucke, Danny, Patrick Bultinck, Stefaan Cottenier, et al. “Aliovalent Doping of CeO2: DFT Study of Oxidation State and Vacancy Effects.” JOURNAL OF MATERIALS CHEMISTRY A 2.33 (2014): 13723–13737. Print.
@article{5700482,
  abstract     = {The modification of CeO2 properties by means of aliovalent doping is investigated within the ab-initio density functional theory framework. Lattice parameters, dopant atomic radii, bulk moduli and thermal expansion coefficients of fluorite type Ce1\ensuremath{-}xMxO2\ensuremath{-}y (with M= Mg, V, Co, Cu, Zn, Nb, Ba, La, Sm, Gd, Yb, and Bi) are presented for 0.00 \ensuremath{\leq} x \ensuremath{\leq} 0.25. The relative stability of the dopants is discussed, and the influence of oxygen vacancies is investigated. It is shown that oxygen vacancies tend to increase the lattice parameter, and strongly decrease the bulk modulus. Defect formation energies are correlated with calculated crystal radii and covalent radii of the dopants, and are shown to present no simple trend. The previously observed inverse relation between the thermal expansion coefficient and the bulk modulus [J. Am. Ceram. Soc. 97(1), 258 (2014)] is shown to persist independent of the inclusion of charge compensating vacancies.},
  author       = {Vanpoucke, Danny and Bultinck, Patrick and Cottenier, Stefaan and Van Speybroeck, Veronique and Van Driessche, Isabel},
  issn         = {2050-7488},
  journal      = {JOURNAL OF MATERIALS CHEMISTRY A},
  keyword      = {IONIC-CONDUCTIVITY,OXYGEN VACANCIES,ELECTRICAL-PROPERTIES,CO OXIDATION,BUFFER LAYERS,X-RAY-DIFFRACTION,AUGMENTED-WAVE METHOD,EARTH-DOPED CERIA,THERMAL-EXPANSION COEFFICIENT,SOLID-OXIDE FUEL},
  language     = {eng},
  number       = {33},
  pages        = {13723--13737},
  title        = {Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects},
  url          = {http://dx.doi.org/10.1039/c4ta02449d},
  volume       = {2},
  year         = {2014},
}

Altmetric
View in Altmetric
Web of Science
Times cited: