title: Water adsorption and O-defect formation on Fe2O3(0001) surfaces.
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-1compared to 236 kJ mol-1). The water adsorption energies (at 0 K) for the clean and defective surfaces are 100 kJ mol-1and 288 kJ mol-1, respectively.
authors.affiliation: Humboldt-Universität zu Berlin, Institut für Chemie, 10099 Berlin, Germany. elena.voloshina@hu-berlin.de.
authors.forename: Roman
authors.initials: R
authors.lastname: Ovcharenko
authors.affiliation: Humboldt-Universität zu Berlin, Institut für Chemie, 10099 Berlin, Germany. elena.voloshina@hu-berlin.de.
authors.forename: Elena
authors.identifier: http://orcid.org/0000-0002-1799-1125
authors.initials: E
authors.lastname: Voloshina
authors.affiliation: Humboldt-Universität zu Berlin, Institut für Chemie, 10099 Berlin, Germany. elena.voloshina@hu-berlin.de.
authors.forename: Joachim
authors.initials: J
authors.lastname: Sauer