Water Adsorption on r-Fe2O3(0001) at near Ambient Conditions
نویسندگان
چکیده
Stanford Synchrotron Radiation Lightsource, 2575 Sand Hill Road, Menlo Park, California 94025, Surface and Aqueous Geochemistry Group, Department of Geological and EnVironmental Sciences, Stanford UniVersity, Stanford, California 94305-2115, Chemical Sciences DiVision, Lawrence Berkeley National Laboratory, Berkeley, California 94720, Materials Sciences DiVision, Lawrence Berkeley National Laboratory, Berkeley, California 94720, FYSIKUM, Stockholm UniVersity, AlbaNoVa UniVersity Center, SE-10691 Stockholm, Sweden, Department of Materials Science and Engineering, UniVersity of CaliforniasBerkeley, Berkeley, California 94720, and Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025
منابع مشابه
Water adsorption and O-defect formation on Fe2O3(0001) surfaces.
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...
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