Water Splitting by Photoexcitation at Hematite Surface.

Speaker: Xueqing Zhang (CCER)
Time: March 22, 2018, 10:00–11:00
Location: TU/e: Flux room 2.251

Water Splitting by Photoexcitation at Hematite Surface.
Xueqing Zhang1,2, G. Kolesov3, S. Li,3 E. Kaxiras3 and Anja Bieberle-Hütter1,2

Understanding the oxygen evolution reaction (OER) driven by photoexcitation is an essential step in the field of photoelectrochemical (PEC) water splitting.

The simulation of photoexcitation as the driving force of the water splitting reaction has been demonstrated for small and non-periodic model systems so far. In most of the literature, water decomposition at a semiconductor surface is viewed in theoretically studies as an electro-catalytic process driven by the electrochemical potential. Prof. Kaxiras (Havard University) group developed a software package called TDAP (Time-evolving Deterministic Atom Propagator), which allows for computational treatment of processes where adiabatic approximation cannot be applied, such as photo-catalytic problems. The chemical reaction (at periodic semiconductor surfaces) driven by excitation can then be simulated with this software. In this presentation, we will introduce photoexcitation as a process in the simulations. We will discuss the state-of-the-art of this research field, the current challenges, and our preliminary results simulated by TDAP.

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you'd like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it. .

Author affiliations
1. Dutch Institute for Fundamental Energy Research
2. Center for Computational Energy Research
3. Harvard University