The Role of Surface States in the Oxygen Evolution Reaction on Hematite
Journal article, 2014

Hematite (alpha-Fe2O3) is an extensively investigated semiconductor for photoelectrochemical (PEC) water splitting. The nature and role of surface states on the oxygen evolution reaction (OER) remain however elusive. First-principles calculations were used to investigate surface states on hematite under photoelectrochemical conditions. The density of states for two relevant hematite terminations was calculated, and in both cases the presence and the role of surface states was rationalized. Calculations also predicted a Nerstian dependence on the OER onset potential on pH, which was to a very good extent confirmed by PEC measurements on hematite model photoanodes. Impedance spectroscopy characterization confirmed that the OER takes place via the same surface states irrespective of pH. These results provide a framework for a deeper understanding of the OER when it takes place via surface states.

water splitting

energy conversion


surface states



Beniamino Iandolo

Chalmers, Applied Physics, Chemical Physics

Anders Hellman

Chalmers, Applied Physics, Chemical Physics

Angewandte Chemie - International Edition

1433-7851 (ISSN) 1521-3773 (eISSN)

Vol. 53 49 13404-13408

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)



Materials Science


C3SE (Chalmers Centre for Computational Science and Engineering)

Subject Categories

Atom and Molecular Physics and Optics



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