Research group

The research of the 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). DFT calculations can be used to obtain parameters like adsorption energies, chemisorption energies of intermediates on catalytic surfaces and reaction barriers. If these calculations are coupled with (micro-)kinetic models of surface processes an in-depth understanding of the factors that limit the catalysts performance can be achieved. Identifying key descriptors that ultimately determine the activity and selectivity of materials and establishing those descriptors for a variety of catalysts allows for the construction of volcano-shaped curves where the optimal catalyst is characterized by an intermediate bond strength of the reaction intermediates. This strategy allows for the fast computational screening of new catalytic materials.

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 and other oxygenates, conversion of methanol to hydrocarbons and oxygenates, and the functionalization of biomass.

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]