My research focuses on the oxygen evolution reaction (OER) on a bimetallic chalcogenide called pentlandite (Pn), Fe4,5Ni4.5S8. This material can be considered a suitable OER catalyst under alkaline conditions due to its high activity, stability, and low price due to the absence of scarce precious metals. However, the reasons for the excellent OER activity of Pn at the atomic level are not yet understood. To this end, I apply electronic structure calculations in the density functional theory approximation to gain a deeper understanding of the elementary steps of the OER over Pn, the role of the stoichiometric ratio between Fe and Ni, and the role of the solvent under anodic potential conditions.

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