Title: Electrocatalysis at the atomic scale

Speaker: Prof. Jan Rossmeisl

Date/Time: 9:00-11:00 AM, Apr. 10, 2018

Abstract:

Atomic scale simulations are very important in understanding the role of the catalyst surface in electrocatalysis. However, the electrolyte and the structure of the interface can also influence the electrocatalytic reactions. It is, however, challenging to get this kind of insight from atomic scale simulations, as the electrochemical environment makes the simulations and the analysis much more demanding. In this talk I will show examples where simulations have been used to get insight into the reactions at the interface, this is also examples where it is the interface and not only the catalyst surface that determines the electrocatalytic reaction. I will show that for CO2 reduction and C-C coupling the electrochemical interface including ions determine the catalysis. Furthermore, I will present an approach to classify catalysts in terms of their selectivity and activity based on calculated adsorption energies.