Multidimensional Classification of Catalysts in Oxidative Coupling of Methane through Machine Learning and High-Throughput Data

J Phys Chem Lett. 2020 Aug 20;11(16):6819-6826. doi: 10.1021/acs.jpclett.0c01926. Epub 2020 Aug 7.

Abstract

Understanding the unique features of catalysts is a complex matter as it requires quantitative analysis with a relatively large selection of catalyst data. Here, unique features of each catalyst within the oxidative methane of coupling (OCM) reaction are investigated by combining data science and high throughput experimental data. Visualization of high-throughput OCM data reveals that there are several groups of catalysts based on their response against experimental conditions. Unsupervised machine learning, in particular, the Gaussian mixture model, classifies the OCM catalysts into six groups based on similarity in catalytic activities. Data visualization and parallel coordinates unveil the unique catalytic features of each classified group. Each classified group is statistically analyzed where unique features of each group are defined in term of C2 selectivity, CH4 conversion, and their composition in each calssified group. Thus, systematic design of catalysts can be achieved in principle on the basis of the unique features of catalysts uncovered via data science.