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Issue 36, 2016
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Water adsorption and O-defect formation on Fe2O3(0001) surfaces

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Abstract

The stability and reactivity of the hematite, Fe2O3(0001) surface are studied by density functional theory including an on-site Coulomb term (DFT+U). Even under oxygen rich conditions, the metal-terminated surface is shown to be stable. On this surface termination, the isolated water molecule forms a heterolytically dissociated structure with the OH group attached to a surface Fe3+ ion and the proton to a surface O2− ion. Dissociative adsorption is strongly enhanced at oxygen vacancy sites. Here, the OH group fills the oxygen vacancy site. Dehydrogenation accompanied by defect healing is favoured compared to water desorption (178 kJ mol−1 compared to 236 kJ mol−1). The water adsorption energies (at 0 K) for the clean and defective surfaces are 100 kJ mol−1 and 288 kJ mol−1, respectively.

Graphical abstract: Water adsorption and O-defect formation on Fe2O3(0001) surfaces

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Supplementary files

Article information


Submitted
31 Jul 2016
Accepted
31 Aug 2016
First published
31 Aug 2016

This article is Open Access

Phys. Chem. Chem. Phys., 2016,18, 25560-25568
Article type
Paper

Water adsorption and O-defect formation on Fe2O3(0001) surfaces

R. Ovcharenko, E. Voloshina and J. Sauer, Phys. Chem. Chem. Phys., 2016, 18, 25560
DOI: 10.1039/C6CP05313K

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