Location: Essen/ Germany

The working group Theoretical Inorganic Chemistry, headed by Prof. Dr. Kai S. Exner, deals with the theoretical description of electrified solid/liquid interfaces for electrochemical applications. The current position aims to comprehend the elementary reaction steps of the reduction of iron oxides in an electrochemical environment. The successful PhD candidate is co-supervised by Prof. Dr. Rossitza Pentcheva (Faculty of Physics, University Duisburg-Essen).

Density functional theory (DFT) for surface and adsorbate calculations will be used throughout the PhD project to model various iron oxides. Both canonical and grand canonical approaches are applied to describe the elementary reaction steps leading to iron oxide degradation in an electrochemical environment. Using descriptor-based analysis, precursors and limiting steps for the degradation of iron oxide are identified, and the identified precursor species are exerted to (ab initio) molecular dynamics simulations for further analyses of the solid/liquid interface. The obtained insights are compared to the thermal reduction of iron oxide, which is studied in the framework of the IMPRS SusMet in the Pentcheva group. Upon graduation, the successful PhD candidate should have made an important contribution to the atomic scale understanding of iron oxide reduction by means of electrolysis.