H2O adsorption and dissociation on defective hematite (0 0 0 1) surfaces: A DFT study

Shuxia Yin, D. E. Ellis*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

45 Scopus citations

Abstract

The interaction of absorbed water with defected hematite surfaces is studied in low-coverage. Three point-defective surfaces, including an Fe-vacancy, an Fe-adatom site, and an O-vacancy were studied using periodic density functional theory in a periodic slab model. The 2-coordinated O around an Fe-adatom or vacancy shows a decreased electron occupation. As a result, the defective surfaces with Fe-adatoms and vacancies are more reactive for H2O than either clean or O-vacancy surfaces. The Fe-adatom surface is most reactive for H2O molecular adsorption and is also highly reactive for dissociative adsorption.

Original languageEnglish (US)
Pages (from-to)2047-2054
Number of pages8
JournalSurface Science
Volume602
Issue number12
DOIs
StatePublished - Jun 15 2008

Keywords

  • (0 0 0 1) Surface
  • Defect
  • Density functional theory
  • HO dissociation
  • Hematite

ASJC Scopus subject areas

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

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