High-Throughput Experimentation and Catalyst Informatics for Oxidative Coupling of Methane

Abstract

The presence of a dataset that covers a parametric space of materials and process conditions in a process-consistent manner is essential for the realization of catalyst informatics. Here, an important piece of progress is demonstrated for the oxidative coupling of methane. A high-throughput screening instrument is developed for enabling an automatic performance evaluation of 20 catalysts in 216 reaction conditions. This affords an oxidative coupling of methane dataset comprised of 12 708 data points for 59 catalysts in three successive operations. Based on a variety of data visualization analysis, important insights into catalysis and catalyst design are successfully extracted. In particular, the simultaneous optimization of the catalyst and reactor design is found to be essential for improving the C2 yield. The consistent dataset allows the accurate prediction of the C2 yield with the aid of nonlinear supervised machine learning.