| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5424483 | Surface Science | 2008 | 8 Pages |
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.
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Authors
Shuxia Yin, D.E. Ellis,