Optical, Electronic, and Catalytic Properties of Iron Oxide Under Working Conditions

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Mr. Nadav Snir - PhD. Candidate


אודיטוריום ע"ש דויד וואנג, בניין מידן, קומה 3


Hematite is a widely studied material as an anode for water-splitting due to some favorable properties, such as a suitable bandgap, high abundance, and high stability under operating conditions. Unfortunately, hematite’s shortcomings, including a low conductivity and short hole diffusion length, prevent it from being commercially used as a catalyst.

By using various computational methods, we investigated hematite to better understand its shortcomings. In addition to density functional theory (DFT) as the main tool, other tools allowed us to go beyond the ground-state and explore hematite’s properties under working conditions. GW-BSE was used to identify excited states, Metropolis and kinetic Monte Carlo simulations were used to understand interactions between active sites and the effects of kinetic barriers, and wave-propagation methods were used to solve the time-dependent Schrödinger equation and simulate J-V curves under illumination.


Graduated from the Technion with a BSc in materials science and engineering and a BSc in physics. Studying towards a PhD in the direct-track PhD program.

Advisor: Assoc. Prof. Maytal Caspary Toroker