Midway evaluation in Chemistry - Sander Ø. Hanslin

Title:  Modeling of electrochemical reactions at atomistic scale

Doctoral candidate:  Sander Ø. Hanslin

Doctoral committee:
Hannes Jónsson, Professor at the Faculty of Physical Sciences, UI
Elvar Jónsson, Research assistant professor at the Science Institute of UI
Jaakko Akola, Professor at NTNU in Norway

Abstract

MoS2 is an interesting candidate catalyst material for hydrogen evolution, but details regarding the active sites and atomistic mechanisms require further investigations. To gain a better understanding of the possible reaction paths, we perform reaction modelling using an implicit solvent model and grand-canonical treatment of the electrochemical system. We consider defects and impurities in the basal plane as well as various edge terminations. The findings show that certain edge terminations with low sulfur coverage exhibit high activity. Particularly the Mo-edge with no sulfur coverage is interesting, with a Tafel path characterized by a Kubas complex intermediate. This indicates that the binding of hydrogen directly onto Mo atoms could be an essential part of the inherent activity.