Enhancing Ethene Production through Low-Temperature Oxidative Coupling of Methane: Leveraging DFT and Data Analysis for Crafting Innovative and Efficient Catalyst Compositions

The amalgamation of catalytic and electronic characteristics along with empirical data furnishes enhanced insights into catalyst analysis, thereby advancing innovation and design. In this research, we computationally derive electronic properties, encompassing traits such as band gap, Fermi energy, and magnetic moment, for established catalysts in the oxidative coupling of methane (OCM) reaction. By juxtaposing these properties with available experimental data, we attain the capability to prognosticate catalytic efficacy and the resultant reaction outcomes, encompassing methane, ethene, ethane, and carbon dioxide yields. The Fermi energy of the catalyst promoter, coupled with its atomic number and the band gap of the active metal oxide, emerges as robust electronic descriptors closely aligned with the catalytic behavior within the OCM reaction. Transition metals, encompassing platinum, rhodium, ruthenium, and iridium, emerge as potential catalyst enhancers in the context of oxidative coupling of methane reaction. This study introduces 58 novel bimetallic combinations of metallic oxides alongside 2784 novel catalytic compositions tailored for methane conversion at the relatively low temperature of 700 °C, positioning them as potent catalysts for the oxidative coupling of the methane reaction. These nascent catalysts are forecasted to yield an increase in methane conversion ranging between ±30 and ±95%, representing a substantial augmentation from the maximum methane conversion of 36% observed in prior research.