Diffusion of Aromatic Hydrocarbons in Hierarchical Mesoporous H-ZSM-5 Zeolite

Lintao Bu, Mark R. Nimlos, David J. Robichaud, Seonah Kim

Research output: Contribution to journalArticlepeer-review

52 Scopus Citations


Hierarchical mesoporous zeolites exhibit higher catalytic activities and longer lifetime compared to the traditional microporous zeolites due to improved diffusivity of substrate molecules and their enhanced access to the zeolite active sites. Understanding diffusion of biomass pyrolysis vapors and their upgraded products in such materials is fundamentally important during catalytic fast pyrolysis (CFP) of lignocellulosic biomass, since diffusion makes major contribution to determine shape selectivity and product distribution. However, diffusivities of biomass relevant species in hierarchical mesoporous zeolites are poorly characterized, primarily due to the limitations of the available experimental technology. In this work, molecular dynamics (MD) simulations are utilized to investigate the diffusivities of several selected coke precursor molecules, benzene, naphthalene, and anthracene, in hierarchical mesoporous H-ZSM-5 zeolite. The effects of temperature and size of mesopores on the diffusivity of the chosen model compounds are examined. The simulation results demonstrate that diffusion within the microspores as well as on the external surface of mesoporous H-ZSM-5 dominates only at low temperature. At pyrolysis relevant temperatures, mass transfer is essentially conducted via diffusion along the mesopores. Additionally, the results illustrate the heuristic diffusion model, such as the extensively used Knudsen diffusion, overestimates the diffusion of bulky molecules in the mesopores, thus making MD simulation a powerful and compulsory approach to explore diffusion in zeolites.

Original languageAmerican English
Pages (from-to)73-81
Number of pages9
JournalCatalysis Today
StatePublished - 2018

Bibliographical note

Publisher Copyright:
© 2018 Elsevier B.V.

NREL Publication Number

  • NREL/JA-2700-71045


  • Coke precursor
  • Diffusion
  • H-ZSM-5
  • Knudsen diffusion
  • Mesoporous zeolite
  • Molecular dynamics


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