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

Mulakaluri, Narasimham; Pentcheva, Rossitza; Wieland, Maria; Moritz, Wolfgang and Scheffler, Matthias (2009): Partial dissociation of water on Fe3O4(001): Adsorbate induced charge and orbital order. In: Physical Review Letters, Vol. 103, No. 17

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 (2×2)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).

• Item Type: Journal article
• Faculties: Geosciences > Department of Earth and Environmental Sciences > Crystallography and Materials Science
• Subjects: 500 Science > 530 Physics; 500 Science > 540 Chemistry; 500 Science > 550 Earth sciences and geology
• Language: English