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2016-08-31Zeitschriftenartikel DOI: 10.18452/18593
Water adsorption and O-defect formation on Fe2O3(0001) surfaces
dc.contributor.authorOvcharenko, Roman
dc.contributor.authorVoloshina, Elena
dc.contributor.authorSauer, Joachim
dc.date.accessioned2017-12-01T11:38:52Z
dc.date.available2017-12-01T11:38:52Z
dc.date.issued2016-08-31
dc.identifier.issn1463-9084
dc.identifier.other10.1039/c6cp05313k
dc.identifier.urihttp://edoc.hu-berlin.de/18452/19290
dc.description.abstractThe 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.eng
dc.language.isoeng
dc.publisherHumboldt-Universität zu Berlin
dc.rights(CC BY 3.0) Attribution 3.0 Unported
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/
dc.subject.ddc540 Chemie und zugeordnete Wissenschaften
dc.titleWater adsorption and O-defect formation on Fe2O3(0001) surfaces
dc.typearticle
dc.identifier.urnurn:nbn:de:kobv:11-110-18452/19290-5
dc.identifier.doihttp://dx.doi.org/10.18452/18593
dc.type.versionpublishedVersion
local.edoc.container-titlePhysical Chemistry Chemical Physics
local.edoc.pages9
local.edoc.anmerkungAvailable open access thanks to the RSC Gold for Gold initiative. Shared according to the terms set out in the CC licence.
local.edoc.type-nameZeitschriftenartikel
local.edoc.institutionMathematisch-Naturwissenschaftliche Fakultät
local.edoc.container-typeperiodical
local.edoc.container-type-nameZeitschrift
local.edoc.container-publisher-nameThe Royal Society of Chemistry
local.edoc.container-volume18
local.edoc.container-issue36
local.edoc.container-firstpage25560
local.edoc.container-lastpage25568
dc.description.versionPeer Reviewed

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