Partial dissociation of water on Fe$_{3}$O$_{4}$(001): adsorbate induced charge and orbital order

Details Partial dissociation of water on Fe$_{3}$O$_{4}$(001): adsorbate induced charge and orbital order Partial dissociation of water on Fe$_{3}$O$_{4}$(001): adsorbate induced charge and orbital order

2009-10-05

arxiv.org/abs/0910.0761v1

Phys. Rev. Lett 103, 176102 (2009)

Physics

Condensed Matter

Materials Science

5 pages, 4 figures; Physical Review Letters, in press

Scientific paper

10.1103/PhysRevLett.103.176102

The interaction of water with Fe$_3$O$_4$(001) is studied by density functional theory (DFT) 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 $(\sqrt{2}\times \sqrt{2})R45^{\circ}$-reconstruction are confirmed by a quantitative low energy electron diffraction (LEED) analysis. Adsorbate induced electron transfer processes add a new dimension towards understanding the catalytic activity of magnetite(001).

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