Dresden 2026 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 23: Catalysis and surface reactions – Poster
O 23.4: Poster
Montag, 9. März 2026, 18:00–20:00, P2
Digital Catalysis: Accelerated Discovery Through Human in the Loop — •Charles Pare1, Aybike Terzi2, Christian Kunkel1, Frederik Rüther2, Frederic Felsen1, Robert Baumgarten2, Esteban Gioria2, Raoul Naumann d'Alnoncourt2, Christoph Scheurer1, Frank Rosowski2,3, and Karsten Reuter1 — 1Fritz-Haber-Institut der MPG, Berlin — 2BasCat - UniCat BASF JointLab, Berlin — 3BASF SE, Catalysis Research, Ludwigshafen
Catalyst promoters are often key components of stable and efficient industrial heterogeneous catalysts, yet most commercial systems rely mostly on one or two promoters and predominantly leverage their isolated rather than their synergistic effects. This limitation frequently results from the laborious empirical research needed to identify formulations with jointly acting components that enhance performance. To address this challenge, we implement an accelerated catalyst discovery approach that adaptively explores a large catalyst design space using only a limited number of experiments. Its foundation lies in an efficient Design-of-Experiment (DoE), parallelized testing, and iterative integration of experimental feedback. New and competitive promoter chemistries for the non-oxidative propane dehydrogenation to propylene over supported Pt are discovered within a constrained experimental campaign. The results demonstrate the potential of adaptive DoE strategies for directed, data-efficient knowledge generation and optimization in complex catalytic systems of both academic and industrial relevance.
Keywords: Materials Discovery; Design of Experiment