Adsorption of V on a hematite (0001) surface and its oxidation: Monolayer coverage

作者：Jin Jianjian; Ma Xiaoyan; Kim C Y; Ellis D E^*; Bedzyk M J

来源：Surface Science, 2007, 601(19): 4571-4581.

DOI：10.1016/j.suse.2007.07.010

• hematite
• vanadium adsorption
• surface oxidation
• density functional theory

The adsorption of a monolayer of V on idealized Fe- and oxygen-terminated hematite (0001) 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(5+) state and reoxidation of subsurface Fe to the trivalent state, seen in both theory and experiment.

• 出版日期2007-10-1
• 单位西北大学