Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5425507 | Surface Science | 2007 | 11 Pages |
Abstract
The adsorption of a monolayer of V on idealized Fe- and oxygen-terminated hematite (0Â 0Â 0Â 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.
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Authors
Jianjian Jin, Xiaoyan Ma, C.-Y. Kim, D.E. Ellis, M.J. Bedzyk,