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.
Key insights of this paper:
- Surface protonation relaxation happens on the ps timescale
- We observe hydronium-assisted proton transport along the surface
- Surface protonation has little impact on disruption of the Hydrogen Bond network at the surface
- Estimation of finite-size effects of solvation structure at AIMD level
- More structural details of the interface structure
Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics
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: 10.1088/0953-8984/28/39/394001