Structure of an iron oxide (Fe₂O₃) surface as function of temperature and O₂ pressure
The structure of the Fe₂O₃ (0001) surface as a function of oxygen partial pressure and temperature is computed using first-principles thermodynamics. The results reveal an active four-fold coordinated surface Fe atom which releases oxygen atoms at approximately 850 K at ambient oxygen partial pressure. This property is likely to be related to the catalytic activity of hematite for selective oxidation reactions such as the oxidation from ethylbenzene to styrene.
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