Mechanistic study of methanol conversion to propylene by phosphorus-modified H-ZSM-5 catalysts using DFT method

Abstract

In this work, reaction mechanism for conversion of methanol to propylene (MTP) over P-H-ZSM-5 catalysts with several models has been theoretically investigated using ONIOM(B3LYP/6-31G+(d,p):AM1) method. The MTP includes three reactions such as methanol conversion to dimethyl ether, ethanol conversion to ethylene, and dimethyl ether conversion to propylene. The reaction energies, thermodynamic properties, rate and equilibrium constants of the MTP reaction over the P-H-ZSM-5 catalysts are reported.