(598d) Repurposing Organic Structure-Directing Agents for a Priori Control of Chabazite Zeolite Phase and Its Application to Methanol-to-Olefin Reaction
- Conference: AIChE Annual Meeting
- Year: 2021
- Proceeding: 2021 Annual Meeting
- Group: Catalysis and Reaction Engineering Division
- Time: Thursday, November 11, 2021 - 1:30pm-1:50pm
Here, we introduce a novel way to select families of OSDAs for specific zeolite frameworks with the help of computational calculations followed by experimental validations. We made a database containing all the OSDA-zeolite pairs reported in the literature from 1966 to 2020, while calculating the binding energies between the OSDAs and the super cage of the zeolite pores with the force field calculation and DFT methods. Then, potential organic molecules have been introduced in the database to find the relative position compared with the binding energies with previously studied OSDAs so that best promising candidates could be selected. Synthetic accessibility of OSDA candidate molecules was evaluated with the synthetic complexity score.
As a showcase, we present a zeolite framework called Chabazite (CHA) successfully synthesized with a family of OSDAs based on our calculations, which have never been reported to crystallize CHA framework. The new sets of OSDAs can synthesize CHA frameworks without sacrificing the physico-chemical properties compared to the conventional methods and shows excellent performance in methanol-to-olefin reaction. We envision this repurposing OSDA methods can make a breakthrough in zeolite field to select optimal OSDAs for the target zeolite framework more strategically and systematically.