Computational Screening of Zeolite Catalysts for MTO Reaction

In this work, we proposed a design principle that the shape selectivity of zeolite topologies on the methanol to olefin (MTO) intermediates controls products selectivity. We used such principle to screen zeolite topologies by grand canonical Monte Carlo (GCMC) simulations to find optimal topologies. The results show that the hexamethylbenzene (M1) and 1,2,3,5-tetramethylbenzene (M1') respectively function as the core intermediate for the topologies of zeolites rho (RHO), chabazite (CHA) and socony mobil-five (MFI) to produce both ethylene and propylene. The topology of sunbury zeolite-four (SZR) can selectively generate ethylene through the M1' while the topologies of zeolites instituto de tecnologia quimica valencia-fifty (IFY) and aluminophosphate-twenty two (AWW) can selectively produce propylene through respective M1 and M1'. We also found that the order of adsorption amounts of naphthalene is consistent with the severity order of coke deposition of zeolites MFI, deca-dodecasil 3R (DDR), edinburgh univerisity-one (EUO), beta polymorph A (*BEA) and faujasite (FAU). We further investigated the resistance to naphthalene of screened zeolite topologies and found that the topologies of AWW and SZR zeolites are superior to DDR zeolite