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Mulakaluri, Narasimham; Pentcheva, Rossitza; Wieland, Maria; Moritz, Wolfgang; Scheffler, Matthias (2009): Partial dissociation of water on Fe3O4(001): Adsorbate induced charge and orbital order. In: Physical Review Letters, Vol. 103, No. 17
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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).