Partial dissociation of water on Fe3O4(001): Adsorbate induced charge and orbital order

Mulakaluri, Narasimham; Pentcheva, Rossitza; Wieland, Maria; Moritz, Wolfgang und Scheffler, Matthias (2009): Partial dissociation of water on Fe3O4(001): Adsorbate induced charge and orbital order. In: Physical Review Letters, Bd. 103, Nr. 17

Abstract

The interaction of water with Fe3O4(001) is studied by density functional theory calculations including an on-site Coulomb term. For isolated molecules, dissociative adsorption is strongly promoted at surface defect sites, while at higher coverages a hydrogen-bonded network forms with alternating molecular and dissociated species. This mixed adsorption mode and a suppression of the (2×2)R45°reconstruction are confirmed by a quantitative low energy electron diffraction analysis. Adsorbate induced electron transfer processes add a new dimension towards understanding the catalytic activity of magnetite(001).

• Dokumententyp: Zeitschriftenartikel
• Fakultät: Geowissenschaften > Department für Geo- und Umweltwissenschaften > Kristallographie und Materialwissenschaft
• Themengebiete: 500 Naturwissenschaften und Mathematik > 530 Physik ; 500 Naturwissenschaften und Mathematik > 540 Chemie ; 500 Naturwissenschaften und Mathematik > 550 Geowissenschaften, Geologie
• Sprache: Englisch