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Adsorption of V on a hematite (0 0 0 1) surface and its oxidation: Monolayer coverage |
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| Authors: | Jianjian Jin C.-Y. Kim M.J. Bedzyk |
| Affiliation: | a Department of Physics and Astronomy and Materials Research Center, Northwestern University, Evanston, IL 60208, United States b Department of Chemistry, Northwestern University, United States c Institute of Environmental Catalysis, Northwestern University, United States d Department of Materials Science and Engineering, Northwestern University, United States |
| 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. |
| Keywords: | Hematite Vanadium adsorption Surface oxidation Density Functional Theory |
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