Dresden 2026 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 81: Catalysis and surface reactions II
O 81.7: Vortrag
Donnerstag, 12. März 2026, 12:00–12:15, TRE/MATH
Model-Free Reconstruction of Local Kinetic Information on Catalytic Surfaces from Operando Profile Measurements — •Jinyi Zhou1, Mishai Avila2, Daniel Runge3, Lukas Thum4, Heinz Junkes1, Michael Geske2, Christian Merdon3, Frank Rosowski2,5, Karsten Reuter1, Christoph Scheurer1, and Sebastian Matera1 — 1Fritz-Haber-Institut der MPG, Berlin — 2BasCat - UniCat BASF JointLab, TU Berlin — 3Weierstraß-Institut, Berlin — 4Helmholtz-Zentrum Berlin — 5BASF SE, Catalysis Research, Ludwigshafen, Germany
Operando characterization experiments are typically strongly affected by transport effects, which can cause strong local variations of reactivity and concentration on the catalytic surface. We present a framework that allows one to obtain this local kinetic information from a measured concentration profile away from the active surface, without assuming any specific kinetic model. Utilizing Green’s functions of the transport operator and a function space formulation of the inverse problem, the approach allows robust reconstruction from finite, noisy data. We apply this approach to a compact profile reactor, where concentration is measured along the axis of a channel flow with catalyst deposited on the channel walls. Using synthetic data, we demonstrate that the approach has the potential to resolve sub-millimeter variations in surface reactivity with modest computational and experimental footprints. Additional challenges that need to be overcome in order to fully exploit this potential for high accuracy when using experimental data will be discussed.
Keywords: Surface reaction rates; Reduced-order CFD; Inverse problem; Profile reactor; EPICS