How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5.

ABSTRACT: Catalytic alkene cracking on H-ZSM-5 involves a complex reaction network with many possible reaction routes and often elusive intermediates. Herein, advanced molecular dynamics simulations at 773 K, a typical cracking temperature, are performed to clarify the nature of the intermediates and to elucidate dominant cracking pathways at operating conditions. A series of C₄-C₈ alkene intermediates are investigated to evaluate the influence of chain length and degree of branching on their stability. Our simulations reveal that linear, secondary carbenium ions are relatively unstable, although their lifetime increases with carbon number. Tertiary carbenium ions, on the other hand, are shown to be very stable, irrespective of the chain length. Highly branched carbenium ions,

SUBMITTER: Cnudde P 

PROVIDER: S-EPMC6179455 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature