My PhD project addresses the electrochemical reduction of iron oxides at the atomic level using first-principles methods. Applying density functional theory (DFT) calculations, I analyze the surface structures of different iron oxide phases with different crystal facets using various computational methods, such as the computational hydrogen electrode approach or grand canonical DFT methods that operate at constant electrode potential. Descriptor-based analysis is used to identify precursor species and limiting processes in the conversion of iron oxide to elemental iron and to compare reduction efficiency for the studied iron oxide crystal structures and surface facets.

My position is funded by a DAAD scholarship embedded in the International Max Planck Research School (IMPRS) for Sustainable Metallurgy (SusMet).