Research highlight: A key role of soft and refractory coke in the deactivation of γ–Al2O3 catalysts during low-temperature methyl oleate epoxidation: An experiment and DFT study

This work aimed to study the deactivation mechanism of the epoxidation reaction on gamma-Al2O3 using density functional theory (DFT) combined with an experiment. The highlighted results are that

  • The DFT analysis revealed that the soft coke adsorbs on the γ-Al2O3 surface weaker than that the refractory coke.
  • This strong binding of the refractory coke on the γ-Al2O3 surface would impede the MO epoxidation reaction by blocking the Al-OOH formation.
  • The soft coke can preferentially adsorb at the locations not occupied by the refractory coke.

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