Speaker
Ralph Gebauer
(ICTP - The Abdus Salam International Centre for Theoretical Physics)
Description
In this presentation I will show how DFT calculations can help to better understand the performance of a material as a catalyst for the water splitting reaction.
In order split water molecules into oxygen and hydrogen, two distinct half-reactions need to be catalyzed: the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER). I will argue that the OER is by far more difficult to catalyze efficiently, and for the case of iron oxide (Fe2O3, hematite), I will explain which insights can be gained from DFT. I will also talk about the limits of the standard approaches to this problem, and discuss possible future avenues to improve upon those.
Primary author
Ralph Gebauer
(ICTP - The Abdus Salam International Centre for Theoretical Physics)
