First principles study of surface peroxo in oxygen-rich yttria stabilized zirconia (110)

S. Takemoto, T. Tada

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

We carried out the first principles electronic structure calculations for oxygen-rich YSZ(111), YSZ(110), and YSZ(100) surfaces, and found the two configurations of surface-peroxo structures only in oxygen-rich YSZ(110), depending on the positions of yttrium atoms. The relative surface areas for oxygen-rich YSZ(110) with the peroxo structures were also calculated by using Gibbs factors, and not so small ratio (0.8 ∼ 1.1 %) of the oxygen-rich YSZ(110) with the peroxo was obtained at high temperature and oxidation conditions. The results indicate a possibility of the experimental observation of the peroxo structure on O-rich YSZ (110) surface, as already confirmed in TiO2 anatase (101) (M. Setvín et al., Science, 341 (2013) 988) and cubic In2O3 (001) (D. R. Hagleitner et al., Phys. Rev. B, 85 (2012) 115441).

Original languageEnglish
Title of host publicationSolid Oxide Fuel Cells 14, SOFC 2015
EditorsK. Eguchi, S. C. Singhal
PublisherElectrochemical Society Inc.
Pages3203-3207
Number of pages5
Edition1
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - Jan 1 2015
Externally publishedYes
Event14th International Symposium on Solid Oxide Fuel Cells, SOFC 2015; held as part of the Electrochemical Society, ECS Conference on Electrochemical Energy Conversion and Storage - Glasgow, United Kingdom
Duration: Jul 26 2015Jul 31 2015

Publication series

NameECS Transactions
Number1
Volume68
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Other

Other14th International Symposium on Solid Oxide Fuel Cells, SOFC 2015; held as part of the Electrochemical Society, ECS Conference on Electrochemical Energy Conversion and Storage
CountryUnited Kingdom
CityGlasgow
Period7/26/157/31/15

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All Science Journal Classification (ASJC) codes

  • Engineering(all)

Cite this

Takemoto, S., & Tada, T. (2015). First principles study of surface peroxo in oxygen-rich yttria stabilized zirconia (110). In K. Eguchi, & S. C. Singhal (Eds.), Solid Oxide Fuel Cells 14, SOFC 2015 (1 ed., pp. 3203-3207). (ECS Transactions; Vol. 68, No. 1). Electrochemical Society Inc.. https://doi.org/10.1149/06801.3203ecst