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

نویسندگان

  • Narasimham Mulakaluri
  • Rossitza Pentcheva
  • Maria Wieland
  • Wolfgang Moritz
  • Matthias Scheffler
چکیده

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 (square root of 2 x square root of 2)R45 degrees 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).

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عنوان ژورنال:
  • Physical review letters

دوره 103 17  شماره 

صفحات  -

تاریخ انتشار 2009