Modeling the catalytic process of water oxidation on Fe2O3 surface for converting solar energy to fuel

Maytal Caspary Toroker^a

^aTechnion - Israel Institute of Technology, Haifa, Israel

Proceedings of International Conference on New Advances in Materials Research for Solar Fuels Production (SolarFuel14)

Montréal, Canada, 2014 June 25th - 26th

Organizer: Thomas Hamann

Oral, Maytal Caspary Toroker, presentation 001
Publication date: 16th April 2014

Iron (III) oxide (Fe₂O₃) is one of the most promising materials capable of converting water and solar energy to the hydrogen fuel. However, little is known about the effect of iron (III) oxidesurface composition and structure on the catalytic mechanism of oxidizing water. Recent theoretical studies revealed that doping with nickel (or cobalt) could improve the thermodynamics of the intermediate reactions in this process, and experiments support this discovery. We continue this effort and compare between different choices of extending slab models. We use a density functional theory (DFT)-based method, namely DFT + U, to model iron (III) oxide (0001) surface. This ab-initio method includes intra-atomic electronic interactions that largely correct the known self-interaction error in approximated DFT and widens the band gap of this strongly correlated material. We discuss implications of the electronic structure and charge distribution on each step in the mechanism of water oxidation at the iron (III) oxide surface.

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