Reducing the particle size of the catalyst from bulk material via nanoparticles and clusters to individual atoms increases the activity and selectivity continuously for many reactions. However, the design criteria for heterogeneous single-site catalysts are still mostly unclear. The aim of my work is therefore to clarify the contributions to the activity of heterogeneous single-site catalysts by computational modeling and supporting experiments. Using covalent organic frameworks (COFs) of different complexity, I investigate the contribution of single atoms and small clusters as well as the influence of the support material on the activity of the catalyst.
- Computational investigation of the mechanism of simple model reactions (direct NO decomposition, chemocatalytic CO2 activation) on COF-based single-site catalysts
- Identification of structure-activity relations by surface modification of COFs
- Synthesis and characterization of N-doped graphene as support material
- Adsorption studies on COF-based single-site catalysts
Research projects with an experimental or computational focus are readily available. If you are interested, just send me an e-mail or visit me at my office.