[1B14-18] Functional materials(2)

[1B18] QM/MM ONIOM calculations for Methane to Ethylene Conversion inside Coinage-Metal Containig ZSM-5 zeolites

○Keigo OISHI¹, Takashi YUMURA¹ (1. Kyoto Institute of Technology)

We employed QM/MM ONIOM calculations where density functional theory (DFT) calculations were used in QM for the purpose of clarifying the mechanism of the methane to ethylene conversion inside coinage-metal containing ZSM-5 zeolites as well as looking at their potential energy surface by obtaining their local minimum and transition states. According to ONIOM calculations, reactions of two methanes with coinage-metal containing ZSM-5 zeolites form ethylene via ethane. Furthermore, we found a rate-determining step for the conversion by each coinage-metal containing ZSM-5 and compared their activation energies. The comparative analysis indicated that Cu−ZSM-5 is the most efficient catalyst for the methane to ethylene conversion among the considered zeolites.

Keywords:zeolite, Density Functional Theory calculation, methane to ethylene conversion