My research in the Exner group is focused on the theoretical investigation of the oxygen evolution reaction (OER) over NiFe layered double hydroxide under alkaline conditions. We aim to gain a mechanistic understanding of the elementary reaction steps of the OER under constant potential conditions for different models of the aqueous electrolyte solution. To this end, we make use of static DFT calculations as well as ab-initio MD simulations. My project is embedded in the research profile “Natural Water to Hydrogen”, funded by the Ministry of Culture and Science of the Federal State of North Rhine-Westphalia.

My academic research interests also include the investigation of light-driven molecular catalysts, the design of transition metal-based photosensitizers, the modeling of thermally-activated delayed fluorescence, and transition-state theory.