ZrO 2-CeO 2 interface properties: A first principle investigation

M. Fronzi*, A. De Vita, Y. Tateyama, E. Traversa

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

1 Scopus citations


In the present work we present a Density Functional Theory approach to investigate the structural and electronic properties of the low index ZrO 2-CeO 2 interface. Optimizations of the crystal geometry for separate ZrO 2 and CeO 2 bulks as well as the interfaces are carried out and the structural morphology is analyzed. The energy of formation of the oxygen vacancies is analyzed at different values of the lattice parameter, in order to verify its dependency on the strain. This eventually allows us to identify the vacancy concentration difference between bulks and interfaces. Activation energy of the oxygen migration is also calculated in the optimized bulk as well as under strain condition as at the interfaces level, to identify eventual preferential migration channel. The effect of doping on the lattice geometry is analyzed for the low index interfaces in order to verify its influence on the morphologic disorder and consequently on vacancy concentration.

Original languageEnglish (US)
Title of host publicationSolid Oxide Fuel Cells 12, SOFC XII
Number of pages8
Edition2 PART 2
StatePublished - 2011
Externally publishedYes
Event12th International Symposium on Solid Oxide Fuel Cells, SOFC-XII - 219th ECS Meeting - Montreal, QC, Canada
Duration: May 1 2011May 6 2011

Publication series

NameECS Transactions
Number2 PART 2
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737


Other12th International Symposium on Solid Oxide Fuel Cells, SOFC-XII - 219th ECS Meeting
CityMontreal, QC

ASJC Scopus subject areas

  • General Engineering


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