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Talk by Maytal Caspary from Technion Israel Institue of Technology

Recent advances in modeling Fe2O3 for water splitting catalysis”
Iron(III) oxide (α-Fe2O3) is widely considered a promising material for converting solar energy through oxidizing water. In this talk, I will highlight several of our insights that result from modeling water oxidation with Fe2O3. We rule out the existence of a stable peroxo FeOOFe adsorbate and show that the origin of a surface absorption peak could be a FeO· type bond that functions as an essential intermediate of water oxidation. In agreement with experiment, we find that α-Al2O3 coverage decreases the overpotential required for water oxidation on α-Fe2O3. We explain this improvement through the decrease in the work function of α-Fe2O3 upon α-Al2O3 coverage that aids in extracting electrons during the water oxidation reaction. We also model a nano-Fe2O3 sheet and conclude that Fe2O3 should be grown on a substrate with a similar lattice constant to reduce strain and improve catalytic efficiency. This research contributes to understanding the chemical nature and role of electrode electronic surface states, which is crucial for improved electrochemical cell operation.