Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 53, Issue 49, Pages 13404-13408Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201406800
Keywords
energy conversion; hematite; photoelectrochemistry; surface states; water splitting
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Funding
- Swedish Research Council, Formas [219-2011-959, 229-2009-772]
- Chalmers Area of Advance Material and Energy
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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.
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