Partial dissociation of water on Fe${}_3$O${}_4$(001): adsorbate induced charge and orbital order

Abstract

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).

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

References in corpus (2)

• On how good DFT exchange-correlation functionals are for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
• High-energy photoemission on Fe3O4: Small polaron physics and the Verwey transition