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

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

研究成果: Conference contribution

抄録

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.

本文言語English
ホスト出版物のタイトルSolid Oxide Fuel Cells 12, SOFC XII
ページ1203-1210
ページ数8
2 PART 2
DOI
出版ステータスPublished - 2011
外部発表はい
イベント12th International Symposium on Solid Oxide Fuel Cells, SOFC-XII - 219th ECS Meeting - Montreal, QC, Canada
継続期間: 2011 5 12011 5 6

出版物シリーズ

名前ECS Transactions
番号2 PART 2
35
ISSN(印刷版)1938-5862
ISSN(電子版)1938-6737

Conference

Conference12th International Symposium on Solid Oxide Fuel Cells, SOFC-XII - 219th ECS Meeting
国/地域Canada
CityMontreal, QC
Period11/5/111/5/6

ASJC Scopus subject areas

  • 工学(全般)

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