Regensburg 2025 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 81: Heterogeneous Catalysis III

O 81.2: Vortrag

Donnerstag, 20. März 2025, 10:45–11:00, H6

Charting Catalysis: Unveiling Regime Boundaries in Kinetic Phase Spaces Through Concentration Profiles — •Maryke Kouyate, Gianmarco Ducci, Frederic Felsen, Christian Kunkel, Karsten Reuter, and Christoph Scheurer — Fritz-Haber-Institut der MPG, Berlin

In an industrial context, optimizing process variables is a critical step in ensuring optimal performance of catalytic reactors. Selecting the relevant process variables not only aids in meeting precise requirements but also in streamlining reactions and thus saving time and costs. Robust kinetic rate laws capable of accurately describing experimental data allow for predictive modelling in reactor design, optimization, and control. Specialized profile reactors efficiently yield the required data to derive kinetic models by providing access to spatio-temporally resolved chemical information along the reactor axis. Depending on the range of experimental conditions and the catalytic reaction, the kinetic phase space can exhibit sub-regions of smooth kinetic behavior, separated by transitional regions characterized by sudden qualitative changes of the kinetic behavior. These kinetic phase transitions carry important information about the catalytic reaction network. To pinpoint distinct sub-regions and corresponding models within a kinetic phase diagram, we propose an automated system capable of systematically exploring the design space. This algorithm manages the experimental reactor and iteratively suggests new experiments through model-based design of experiments.

Keywords: Model-based design of experiments; Adaptive design of experiments; Kinetic model identification