Diffusivity of Propylene in One-Dimensional Medium-Pore Zeolites

One-dimensional medium-pore zeolites are promising catalysts for propylene production from naphtha cracking due to their high selectivity. However, fast deactivation pore mouth blockage is preventing these being widely used in commercial applications. In this study, we molecular dynamics simulations investigate the diffusion of three one-dimensional aluminosilicate frameworks (ZSM-23, ZSM-22, ZSM-48) and also a two-dimensional zeolite (ZSM-5) sake comparison. The influence several factors such as loading, temperature, diameter, Al/H distribution were investigated. Our results show that at loading deviates Arrhenius regime, diffusivity remains constant with temperature dominant effect propylene–propylene interactions. Also, when loadings compared “per accessible volume”, self-diffusivity similar zeolites. Finally, distributions do have an on H-protrusions into channel contribute strengthening proton–propylene