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Journal Article

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

MPS-Authors
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Mulakaluri,  Narasimham
Theory, Fritz Haber Institute, Max Planck Society;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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PRL-103-176102-2009.pdf
(Publisher version), 2MB

0910.0761v1.pdf
(Preprint), 324KB

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Citation

Mulakaluri, N., Pentcheva, R., Wieland, M., Moritz, W., & Scheffler, M. (2009). Partial dissociation of water on Fe3O4(001): Adsorbate induced charge and orbital order. Physical Review Letters, 103(17): 176102. doi:10.1103/PhysRevLett.103.176102.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0010-F7D4-1
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 x √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).