Adsorption of V on a Hematite (0001) Surface and its Oxidation: Monolayer Coverage
- NWU
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 V{sup 5+} state and reoxidation of subsurface Fe to the trivalent state, seen in both theory and experiment.
- Research Organization:
- Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 1007638
- Journal Information:
- Surf. Sci., Journal Name: Surf. Sci. Journal Issue: (19) ; 10, 2007 Vol. 601; ISSN SUSCAS; ISSN 0039-6028
- Country of Publication:
- United States
- Language:
- ENGLISH
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