Synthesis of Heterogeneous Catalysts in Catalyst Informatics to Bridge Experiment and High-Throughput Calculation

The coupling of high-throughput calculations with catalyst informatics is proposed as an alternative way to design heterogeneous catalysts. High-throughput first-principles calculations for the oxidative coupling of methane (OCM) reaction are designed and performed where 1972 catalyst surface planes for the CH4 to CH3 reaction are calculated. Several catalysts for the OCM reaction are designed based on key elements that are unveiled via data visualization and network analysis. Among the designed catalysts, several active catalysts such as CoAg/TiO2, Mg/BaO, and Ti/BaO are found to result in high C-2 yield. Results illustrate that designing catalysts using high-throughput calculations is achievable in principle if appropriate trends and patterns within the data generated via high-throughput calculations are identified. Thus, high-throughput calculations in combination with catalyst informatics offer a potential alternative method for catalyst design.

Automated summary

This study proposes the combination of high-throughput calculations and catalyst informatics as an alternative method for designing heterogeneous catalysts. By performing calculations on 1972 catalyst surface planes for the oxidative coupling of methane (OCM) reaction, key elements were unveiled and several catalysts for the OCM reaction were designed. The results suggest that designing catalysts using high-throughput calculations is achievable if appropriate trends and patterns within the generated data are identified.