Adsorption of V on a hematite (0 0 0 1) surface and its oxidation: Monolayer coverage

Jianjian Jin, Xiaoyan Ma, C. Y. Kim, D. E. Ellis*, M. J. Bedzyk

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


The adsorption of a monolayer of V on idealized Fe- and oxygen-terminated hematite (0 0 0 1) surfaces and subsequent oxidation under atomic O adsorption are studied by density functional theory. Theoretical results are compared with X-ray surface standing wave and X-ray photoelectron spectroscopic measurements, and interpreted in the light of data on sub-monolayer coverages. Near-surface Fe reduction under V adsorption and accompanying structural relaxation are examined. These effects and subsequent response to oxidation, are found to be highly site specific. A full monolayer of oxygen leads to a V5+ state and reoxidation of subsurface Fe to the trivalent state, seen in both theory and experiment.

Original languageEnglish (US)
Pages (from-to)4571-4581
Number of pages11
JournalSurface Science
Issue number19
StatePublished - Oct 1 2007


  • Density Functional Theory
  • Hematite
  • Surface oxidation
  • Vanadium adsorption

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry


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