Hiroshima Conv. of JPI (54th Petroleum-Petrochemical Symposium of JPI)
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Japanese

[P08]Analysis of dynamics and selectivity of n-alkanes in cracking reactions: a theoretical approach

○Mika Aizawa1, Yoshihiro Kubota2, Takayoshi Ishimoto1 (1. Hiroshima University, 2. Yokohama National University)

Keywords:

n-alkane,cracking reaction,DFT calculation

In response to global sustainability demands, research focuses on Fischer-Tropsch (FT) CO2-to-fuel conversion and zeolite-catalyzed n-alkane cracking. We aim to enhance liquid fuel production by identifying factors influencing cracking selectivity. We investigated the dynamic properties of alkanes in the presence of a ZSM-5 zeolite catalyst. Additionally, we thoroughly explored the stability and reactivity of free carbenium ions as potential intermediates. Our findings provide valuable insights into reaction selectivity, encompassing alkane diffusion into zeolite pores, carbenium ion stability, and the activation energies involved in H/C transfer reactions.
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