Michael Busch

Research

Our research is focused on understanding chemical reactions and fundamental properties of materials through computational modeling using for example density functional theory. Typically the reactions chosen by us are related to the conversion and storage of energy such as the oxidation of water to oxygen and the reduction of CO2 to CO and post-CO products or industrially relevant processes like the electrosynthesis of chlorate. Using these insights we then predict possible catalysts to increase the reactions’ efficiency or to replace harmful materials. In our work we consider all areas of catalysis ranging from simple homogeneous and heterogeneous catalysis to photo- and electrocatalysis. The research is commonly performed in close collaboration with experiment.

At a more fundamental level we also evaluate materials’ properties such as the influence of impurities on bandgaps and are involved in developing computational methods for the prediction of electrochemical potentials and acid-base properties of materials in water and other solvents.

Sustainability aspects

Naturally, fundamental research at this level can not directly contribute to the development of materials for the transition to a green society. However, the insights generated by us provide the foundation for the rational design of and directed screenings for novel materials. In addition to this, our research also provides new ideas for catalyst design and reaction engineering. This provides important support for other members of WISE and the wider research community in finding materials for a sustainable development.