Research group

The research of our group aims at an understanding of how catalysts work at the atomic-scale. This understanding can be obtained through quantum chemical calculations. In the field of heterogeneous catalysis, these are usually based on density functional theory (DFT) but can also be comprised of higher level methods for chosen systems. You would be responsible for DFT calculations on specific catalytic systems in order to obtain parameters like adsorption energies, chemisorption energies of intermediates as well as reaction barriers. In order to derive a deeper understanding of reactions mechanism these calculations can be coupled with (micro-)kinetic models of surface processes. Ultimately, our aim is to understand the factors that limit a catalysts performance and to identify key descriptors that determine the activity and selectivity.  

At the moment there are several positions with various topics available. Positions usually involve strong collaborations with experimental partners at other universities or with industry.

Topics

The candidate will be responsible for modeling of reactions connected to the challenge of diverting our chemicals and fuels supply away from fossil fuels towards renewables. Main topics in the research group are: hydrogenation of CO2 (and CO) to methanol, conversion of methanol to hydrocarbons and oxygenates, functionalization of biomass as well as other heterogeneously catalyzed processes.

Candidates

The applicant should have a master’s degree in chemistry, chemical engineering or physics with background in catalysis and/or simulations.

For questions and applications please contact: [email protected]