In my PhD project, I investigate the oxygen evolution reaction (OER) on a IrO2(110) model electrode through electronic structure calculations in the density functional theory (DFT) approximation. I calculate thermodynamically stable adsorbate configurations using various computational frameworks ranging from gas-phase DFT to implicit solvation models and grand canonical DFT approaches to determine adsorption free energies at constant electrode potential. To this end, I aim to decipher limiting factors in the OER on IrO2(110) to derive design principles for highly active and stable OER catalysts in acid, which can expand our knowledge of electrochemical processes for energy conversion and storage.

My position is funded by the German Research Foundation as part of the Cluster of Excellence RESOLV (Ruhr Explores Solvation).