Hematite (Fe2O3) is a promising transition metal oxide used in a multitude of fields, in particular water splitting. In many of these applications, its interface with water is of crucial importance. However, a computational modeling approach is highly difficult due to the antiferromagnetic ordering and strongly correlated electrons. In the following paper, we present methods to cope with these problems and elucidate the atomistic surface structure.
Fast Interconversion of Hydrogen Bonding at the Hematite (001)–Liquid Water Interface
Guido Falk von Rudorff†, Rasmus Jakobsen†, Kevin M. Rosso*‡, and Jochen Blumberger*†
† Department of Physics and Astronomy, University College London, London WC1E 6BT, U.K.
‡ Pacific Northwest National Laboratory, Richland, Washington 99352, United States
J. Phys. Chem. Lett., 2016, 7, pp 1155–1160
DOI: 10.1021/acs.jpclett.6b00165
Key insights:
- Roughly half of the surface protons not available for solvent interaction.
- No hydrogen bond chains along the surface due to iron sublayer and Hartree potential interplay.
- Hydrogen bonds support geometrical patterns at the surface that are stable on the 1ps timescale.
- Only short-range influence of the interface on water structure.
- Hematite bulk relaxation of the interface likely different than measured in CTR experiments.