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O: Fachverband Oberflächenphysik

O 62: Surface Reactions and Heterogeneous Catalysis 1

O 62.7: Vortrag

Donnerstag, 8. September 2022, 12:00–12:15, H4

New catalysts for oxidative-coupling of methane: theoretical search and experimental validation — •Aliaksei Mazheika1, Michael Geske1, Matthias Mueller2, Stephan Schunk2, Frank Rosowski1,3, and Ralph Kraehnert11Technische Universitaet, Berlin, DE — 2hte GmbH, Heidelberg, DE — 3BASF SE, Ludwigshafen, DE

Oxidative-coupling of methane (OCM) is a direct way for conversion of methane to higher hydrocarbons - ethane, ethylene. Despite many years spent for the search of an efficient catalyst, still a material which would satisfy industrial rentability has not been found. In our study we proceed from an experimentally observed volcano-like dependence of C2-yields on formation energies of carbonates on oxide catalysts [1]. We developed a new method which allows to calculate carbonates formation energies from CO2 adsorption energies on the surfaces of corresponding oxides. In combination with artificial intelligence methods (data mining and symbolic regression) this was used in the high-throughput screening. The latter is done in a way of active-learning, and we demonstrate its advantages compared to traditional scheme. Several catalysts obtained from the screening have been synthesized and experimentally tested together with less promising materials. Obtained C2-yields follow the same volcano-type dependence that formed initial basis for the employed strategy. The best catalyst candidates reach maximum C2-yields comparable to the well-known OCM catalysts and outperform them at lower temperatures.

[1] H. Wang et al., https://doi.org/10.26434/chemrxiv-2022-gxt5n

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