Octane isomer dynamics in H-ZSM-5 as a function of Si/Al ratio: a quasi-elastic neutron scattering study

Alexander J. O'Malley, Victoria García Sakai, Nikolaos Dimitratos, Wilm Jones, C. Richard A. Catlow, Stewart F. Parker

Research output: Contribution to journalArticlepeer-review

1 Citation (SciVal)
16 Downloads (Pure)


Dynamical behaviour of n-octane and 2,5-dimethylhexane in H-ZSM-5 zeolite catalysts of differing Si/Al ratios (15 and 140) was probed using quasi-elastic neutron scattering, to understand molecular shape and Brønsted acid site density effects on the behaviour of common species in the fluid catalytic cracking (FCC) process, where H-ZSM-5 is an additive catalyst. Between 300 and 400 K, n-octane displayed uniaxial rotation around its long axis. However, the population of mobile molecules was larger in H-ZSM-5(140), suggesting that the lower acid site concentration allows for more molecules to undergo rotation. The rotational diffusion coefficients were higher in H-ZSM-5(140), reflecting this increase in freedom. 2,5-dimethylhexane showed qualitative differences in behaviour to n-octane, with no full molecule rotation, probably due to steric hindrance in the constrictive channels. However, methyl group rotation in the static 2,5-dimethylhexane molecules was observed, with lower mobile fractions in H-ZSM-5(15), suggesting that this rotation is less hindered when fewer Brønsted sites are present. This was further illustrated by the lower activation barrier calculated for methyl rotation in H-ZSM-5(140). We highlight the significant immobilizing effect of isomeric branching in this important industrial catalyst and show how compositional changes of the zeolite can affect a range of dynamical behaviours of common FCC species upon adsorption. This article is part of a discussion meeting issue 'Science to enable the circular economy'.

Original languageEnglish
Number of pages1
JournalPhilosophical transactions. Series A, Mathematical, physical, and engineering sciences
Issue number2176
Early online date6 Jul 2020
Publication statusPublished - 24 Jul 2020


  • fluid catalytic cracking
  • molecular mobility
  • neutron
  • quasi-elastic neutron scattering
  • zeolite

ASJC Scopus subject areas

  • Mathematics(all)
  • Engineering(all)
  • Physics and Astronomy(all)


Dive into the research topics of 'Octane isomer dynamics in H-ZSM-5 as a function of Si/Al ratio: a quasi-elastic neutron scattering study'. Together they form a unique fingerprint.

Cite this