Kai Sellschopp

My research centres around materials for a sustainable future. Following this interest, I engage in research on different classes of materials: metal hydrides for hydrogen storage, interfaces between oxides and small organic molecules for CO2 reduction, magnetocaloric materials for harvesting waste heat, and metallic electrodes for water splitting. To gain a better understanding of the relevant processes in these applications, I employ multi-scale materials modelling techniques with a focus on ab initio calculations. As this can be computationally demanding, I also apply state-of-the-art machine-learning tools to build surrogate models that can speed up simulations. Since isolated calculations without experimental validation can only provide limited insights, I establish feedback loops with researchers working on experimental materials characterisation as much as possible.