Converting solar energy into fuels such as hydrocarbons is one of the major challenges on our way to a sustainable society, as these fuels usually have high energy density and can conveniently stored and transported. Artificial photosynthesis is a promising way to achieve this conversion, usually employing some sort of catalyst. Our group explores, how can computer simulation and math can help on the quest for more efficient catalyst materials. The important question in our research is
How can we consistently model and simulate the different aspects, which are relevant for chemical reactivity and which often live one very different time and length scales?
And, once we can do that: What aspects actually drives chemical reactivity?
To adress these problems we work on different numerical methods and in interdisciplinary research collaborations.