Jump to main content
Jump to site search

Issue 33, 2014
Previous Article Next Article

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

Author affiliations

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 doped systems 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 relationship between the thermal expansion coefficient and the bulk modulus in group IV doped CeO2 [J. Am. Ceram. Soc., 2014, 97(1), 258] is shown to persist independent of the inclusion of charge compensating vacancies.

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

Back to tab navigation

Publication details

The article was received on 15 May 2014, accepted on 08 Jun 2014 and first published on 13 Jun 2014


Article type: Paper
DOI: 10.1039/C4TA02449D
Author version
available:
Download author version (PDF)
Citation: J. Mater. Chem. A, 2014,2, 13723-13737
  •   Request permissions

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

    D. E. P. Vanpoucke, P. Bultinck, S. Cottenier, V. Van Speybroeck and I. Van Driessche, J. Mater. Chem. A, 2014, 2, 13723
    DOI: 10.1039/C4TA02449D

Search articles by author

Spotlight

Advertisements