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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.

Structure of an iron oxide (Fe₂O₃) surface as function of temperature and O₂ pressure
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