A meta-analysis of catalytic literature data reveals property-performance correlations for the OCM reaction

• Main Authors: Schmack, Roman, Friedrich, Alexandra, Kondratenko, Evgenii V., Polte, Jörg, Werwatz, Axel, Kraehnert, Ralph
• Format: Article in Journal/Newspaper
• Language: English
• Published: [London] : Nature Publishing Group UK 2019
• Subjects: carbonic acid; methane; oxide; catalysis; catalyst; chemical model; correlation analysis; data analysis; hypothesis; literature; oxidative coupling; thermodynamics; thermostability; 500; Carbonic acid
• Online Access: https://oa.tib.eu/renate/handle/123456789/10300; https://doi.org/10.34657/9336

Decades of catalysis research have created vast amounts of experimental data. Within these data, new insights into property-performance correlations are hidden. However, the incomplete nature and undefined structure of the data has so far prevented comprehensive knowledge extraction. We propose a meta-analysis method that identifies correlations between a catalyst’s physico-chemical properties and its performance in a particular reaction. The method unites literature data with textbook knowledge and statistical tools. Starting from a researcher’s chemical intuition, a hypothesis is formulated and tested against the data for statistical significance. Iterative hypothesis refinement yields simple, robust and interpretable chemical models. The derived insights can guide new fundamental research and the discovery of improved catalysts. We demonstrate and validate the method for the oxidative coupling of methane (OCM). The final model indicates that only well-performing catalysts provide under reaction conditions two independent functionalities, i.e. a thermodynamically stable carbonate and a thermally stable oxide support. publishedVersion