Partial dissociation of water on Fe3O4(001): adsorbate induced charge and orbital order.
Partial dissociation of water on Fe3O4(001): adsorbate induced charge and orbital order.
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DOI：
10.1103/physrevlett.103.176102
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发表时间：
2009-10
影响因子：
8.6
通讯作者：
N. Mulakaluri;R. Pentcheva;Maria B. Wieland;W. Moritz;M. Scheffler
中科院分区：
文献类型：
--
作者：
N. Mulakaluri;R. Pentcheva;Maria B. Wieland;W. Moritz;M. Scheffler
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).
