Simulation of chemical reactivities (C04)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 358283783

Project C04 will simulate reaction mechanisms, barriers, turnover frequencies, selectivities, and steric requirements for the new reactions entering the CRC. We will add kinetic modeling to calculate concentration profiles over time, which allows for a direct comparison with measurements. To model the whole catalytic system in a pore, we will develop and apply machine learning models trained on density functional theory data. We can build on significant experience and program- and method development within our group. Such an approach will allow us to model processes like the pore-wall collapse of the catalyst and its effect on the reaction.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1333: Molecular Heterogeneous Catalysis in Confined Geometries
• Applicant Institution: Universität Stuttgart
• Project Head: Professor Dr. Johannes Kästner