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Updated: Jun 18, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Partial dissociation of water on Fe3O4(001): adsorbate induced charge and orbital order
Narasimham Mulakaluri1, Rossitza Pentcheva, Maria Wieland
1Department of Earth and Environmental Sciences, University of Munich, Theresienstr. 41, 80333 Munich, Germany.
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 (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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