Berlin 2024 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 111: Heterogeneous Catalysis II
O 111.8: Vortrag
Freitag, 22. März 2024, 12:15–12:30, TC 006
Accelerating Catalyst Discovery through Efficient Exploration of a Complex Design Space — •Charles W.P. Pare1, Christian Kunkel1, Frederic Felsen1, Frederik Rüther2, Sina Stocker1, Robert Baumgarten2, Esteban Gioria1, 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 multi-promoter 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 Pt on alumina were discovered in less than 100 experiments performed within weeks. 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