Recent Advances in Modeling Water Splitting with FE2O3

Physical and Analytical Chemistry Seminar

Lecturer: Prof. Maytal Caspary-Toroker

20 Dec 2015 @ 12:30

Location: Faculty Seminar Room

Computational research offers a wide range of opportunities for materials science and engineering, especially in the energy arena where there is a need for understanding how material composition and structure control energy conversion, and for designing materials that could improve conversion efficiency. Fe2O3 is a material that has attracted major interest for converting solar energy through water splitting. Recently, several experimental strategies have been addressed to boost efficiency, including doping as well as coverage with overlayer or underlayer materials. I will show how we mimic these material architectures using theoretical modeling with Density Functional Theory. In this talk I will highlight new results on our understanding of the mechanism of iron (III) oxide’s surface reactivity in the presence of vacancies and dopants. I will also outline several projects that have been completed in our group on this topic. Our theoretical insights bring us a step closer towards understanding how to design better materials for photo-electrochemistry.
This work received funding from the European Union Seventh Framework Programme (FP7/2007-2013) under grant agreement no. [254227], the Morntz Energy Research Fund, the Nancy and Stephen Grand Technion Energy Program, and the I-CORE Program of the Planning and Budgeting Committee and The Israel Science Foundation (grant No 152/11).
1. M. Caspary Toroker, J. Phys. Chem. C, 118, 23162 (2014)
2. O. Neufeld, M. Caspary Toroker, J. Phys. Chem. C, 119, 5836 (2015).
3. O. Neufeld and M. Caspary Toroker, Phys. Chem. Chem. Phys. 17, 24129 (2015).
4. N. Yatom, O. Neufeld, and M. Caspary Toroker, J. Phys. Chem. C 119 (44) 24789 (2015).
5. N. Yatom and M. Caspary Toroker, Molecules 20(11) 19900 (2015).
6. O. Neufeld, N. Yatom, and M. Caspary Toroker, ACS Catalysis 5, 7237 (2015).