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.
Read this research article: https://doi.org/10.1016/j.fuel.2022.124064