How to Model the Oxygen Evolution at the Solid-liquid Interface?
Rump session chaired by
Xueqing Zhang
Delft University of Technology and Dutch Institute for Fundamental Energy Research (DIFFER), Netherlands
Wednesday 11th of July, from 5pm onwards
(the session continues until the chair closes it, but not later than 7pm)
Topics to be discussed (see also abstract):
- How can we calculate the free energy, activation energy and rate constants at the solid-liquid interface considering the reactive environment in the surrounding of water molecules (compared to the solid-gas model)?
- How do the physical/chemical parameters (for example pre-factors) of the solid-liquid interface affect the simulation results (such as coverage of intermediate species)?
- What is the difference between the light excitation and electrical excitation (since the PEC process is typically assumed as an electro-catalytic process in the OER simulations)?
- Does the OER reaction mechanism obtained at the solid-gas model still hold for the solid-liquid interface?
The chair will invite experts in the audience to give short presentations. He will also show some slides to introduce the topics.