Exchange between sub-surface and surface oxygen vacancies on CeO2(111): a new surface diffusion mechanism

Hui-Ying Li, Hai-Feng Wang, Yang-Long Guo, Guan-Zhong Lu*, P. Hu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

43 Citations (Scopus)

Abstract

Using first principles calculations for O vacancy diffusion on CeO2(111), we locate a surface diffusion mechanism, the two-step O vacancy exchange one, which is more favored than the most common hopping mechanism. By analyzing the results, we identify quantitatively the physical origin of why the two-step exchange mechanism is preferred.

Original languageEnglish
Pages (from-to)6105-6107
Number of pages3
JournalChemical Communications
Volume47
Issue number21
DOIs
Publication statusPublished - 2011

Keywords

  • LOW-INDEX SURFACES
  • MICROSCOPIC OBSERVATIONS
  • ELECTRONIC-STRUCTURE
  • CERIA
  • METAL
  • TRANSITION
  • OXIDATION
  • BEHAVIOR
  • ATOMS

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