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Proposing Institution

Lehrstuhl für Theoretische Chemie, TU München
Project Manager

Jakob Timmermann
Lichtenbergstr. 4
85748 Garching
One of nowadays major challenges is the decarbonization of the energy production by means of renewable energies. Especially the storage of surplus energy due to the fluctuating production in solar and wind parks is crucial. One way to achieve this is by producing pure hydrogen in proton exchange membrane water (PEM) electrolysis cells. The main reason this approach is not yet of industrial importance, is the high and hence expensive noble metal catalyst loading.The most promising material for the oxygen evolution reaction (OER) taking place at the anode is (doped) iridium dioxide nano-particles. To further optimize the iridium dioxide loading taking stability and reactivity into account a profound, holistic concept of the OER at iridium dioxide surface is essential. So far such a general concept including the determination of reactive sites, reaction profiles as well as optimal surface structure is lacking. This is partially due to the difficulties in developing such a concept based solely on experimental accessible properties. The intention of present project is hence to develop a simulation protocol on an atomic level to be able determine this general concept and extract a guideline on the optimization of iridium dioxide nano-particles catalysts for the OER. The key steps are:Geometry optimization and consecutive characterization of a couple of different iridium nano-particles considering surface structure, termination and adsorbed moleculesDeveloping an computational efficient screening protocol for the further extension of the characterization to the vast number of possible nano-particles.First draft of a hybrid QM/MM simulation to include reactants (QM) and solvent (MM) water molecules.

Impressum, Conny Wendler