Abstract
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 language | English (US) |
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Pages (from-to) | 4571-4581 |
Number of pages | 11 |
Journal | Surface Science |
Volume | 601 |
Issue number | 19 |
DOIs | |
State | Published - Oct 1 2007 |
Keywords
- Density Functional Theory
- Hematite
- Surface oxidation
- Vanadium adsorption
ASJC Scopus subject areas
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry