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July 29, 2026Open Access

Mechanistic insight into the formation of aromatics during the MTO process in H-SSZ-13 from DFT calculations

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Authors

PPPhilipp N. PleßowFSFelix Studt

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Overview

Randomized trial investigates aromatic formation mechanisms in H-SSZ-13, suggesting vital reaction steps.

Key Points

  • The aim is to understand the mechanisms by which aromatics are formed during the methanol-to-olefins process in H-SSZ-13.
  • Used density functional theory (DFT) calculations to model all reaction steps from olefins to benzene.
  • Identified rate determining steps and calculated reaction barriers associated with various reactions.
  • Examined the influence of Brønsted acid sites and olefin types on aromatic formation.
  • Found that the oxidation of olefins via hydrogen transfer reactions is likely the rate determining step.
  • Subsequent steps of isomerization, cyclization, and oxidation generally have lower reaction barriers, except for hexadiene.
  • Calculated barriers for key oxidation steps at 180 kJ mol−1 at 673 K, suggesting a balance is needed for efficient aromatic formation.

Cite This Study

Pleßow et al. (2026) studied this question.

synapsesocial.com/papers/6a69a27dc8da07d9defa5ec3https://doi.org/10.5445/ir/1000195664
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Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

  1. 1Mechanistic investigation of methanol-to-olefins conversion catalyzed by H-ZSM-5 zeolite: a DFT study2024
  2. 2Theoretical investigation of the paring mechanism of the MTO process in different zeolites2024 · 14 citations
  3. 3Revealing Formaldehyde-Mediated Methanol-to-Aromatics Reactions over Zn-Modified Zeolites by Observing the Oxygenated and Polyunsaturated Intermediates2024 · 27 citations
  4. 4Olefin Pretreatment of ZSM-5: Formation of Catalytically Active and Inactive Species toward the Methanol-to-Olefins Process2026 · 1 citations
  5. 5Temperature-Dependent Ethylene Aromatization over Metal-Modified HZSM-5: Thermodynamics and Kinetics Analysis2026