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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 Rosowski^1,3, and Ralph Kraehnert¹ — ¹Technische 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