Journal
PHYSICAL REVIEW LETTERS
Volume 103, Issue 17, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.103.176102
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Funding
- German Science Foundation [PE883/1-2]
- Leibniz Rechenzentrum Garching
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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 (root 2 X root 2)RL45 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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