Computational Approach for Determining Molecular Diameters and Access to Pores
K. Gugeler, J. Kรคstner and M. Dyballa ACS Catal. 2025, 15, XXX, 4798โ4816.
Collaborative Research Center 1333
Molecular Heterogeneous Catalysis in Confined Geometries
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.
K. Gugeler, J. Kรคstner and M. Dyballa ACS Catal. 2025, 15, XXX, 4798โ4816.
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