Computational Insight into Methane-Methanol Coupling and Aromatization over Metal-Modified ZSM-5: From Mechanism to Catalyst Screening.

ABSTRACT: ZSM-5 zeolite modified by molybdenum is one of the promising catalysts for methane dehydroaromatization (MDA). The introduction of methanol to couple with methane over metal-modified ZSM-5 can facilitate the MDA reaction, but the reaction mechanism, optimal energy pathways, and kinetic and selectivity controlling factors remain to be clarified. In this study, periodic density functional theory (DFT) calculations were performed to investigate the mechanism of methane-methanol coupling and aromatization over Mo/ZSM-5. The calculation results showed that the process of methane-methanol coupling to light olefins (mainly ethylene and propylene) was determined by the C-C coupling step, while further aromatization of the ethylene and propylene intermediate was kinetically controlled by the dehydr

SUBMITTER: Sun M 

PROVIDER: S-EPMC11835178 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature