Theoretical Study for Adsorption-Diffusion on H-MOR and Pyridine Pre-adsorbed H-MOR of Dimethyl Ether Carbonylation.

ABSTRACT: For dimethyl ether (DME) carbonylation, pyridine pre-adsorbed hydrogen mordenite (H-MOR) is beneficial to prolonging the catalyst life. The adsorption and diffusion behaviors on periodic models H-AlMOR and H-AlMOR-Py were simulated. The simulation was based on Monte Carlo and molecular dynamics. The following conclusions were drawn from the simulation results. The adsorption stability of CO in 8-MR is increased, and the adsorption density of CO in 8-MR is more concentrated on H-AlMOR-Py. 8-MR is the main active site for DME carbonylation, so the introduction of pyridine would be beneficial for the main reaction. The adsorption distributions of methyl acetate (MA) (in 12-MR) and H₂O on H-AlMOR-Py are significantly decreased. It means the product MA and the byproduct H₂

SUBMITTER: Zhao J 

PROVIDER: S-EPMC10285922 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature