Catalysis 4.0

This project describes how theory can help advancing the development of new catalytic materials. The idea behind this approach is that - through quantum chemical calculations, kinetic modeling and the identification of trends - one can derive structure-reactivity relationships in heterogeneous catalysis. These relationships enable to understand how a material facilitates the catalytic conversion of chemicals and thus acts as a catalyst in detail. This in-depth understanding stimulates new experiments that can provide further input to fine-tune the underlying theory – thus creating a feedback loop between theory and experiments. The most promising approach to develop new materials with improved catalytic properties is therefore a strong combination between theory and experiments, where experiments should involve experts from the areas of catalyst synthesis, catalyst testing as well as advanced surface specific spectroscopy and imaging tools. We propose to combine our expertise and target the development of new catalytic materials for the direct synthesis of H2O2 from H2 and O2, a dream reaction that has not been accomplished to date.