Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 32: Heterogeneous Catalysis I
O 32.3: Vortrag
Dienstag, 18. März 2025, 11:00–11:15, H25
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 often form key components of stable and well-performing industrial heterogeneous catalysts. Yet, today's industrial catalysts often only benefit from one or two promoters. This can often be traced back to the laborious empirical research required to identify promising formulations that jointly act to improve catalyst performance. To overcome such hurdles, we implemented an accelerated catalyst discovery approach by globally exploring a large catalyst design space using only a limited number of experiments. Its pillars are an efficient Design-of-Experiment (DoE) planning, a fast parallelized testing protocol and an iterative incorporation of experimental feedback. New and competitive promoter chemistries for the non-oxidative propane dehydrogenation to propylene over supported Pt were discovered in a limited experimental campaign. The results show the potential of iterative DoE strategies for the data-efficient knowledge-generation and optimization in complex, academically and industrially relevant catalytic systems.
Keywords: Design of Experiment; Materials Discovery