DFT—Quantum chemical study of the HZSM-5-cyclohexene interaction pathways

@inproceedings{e2005DFTQuantumCS,
  title={DFT—Quantum chemical study of the HZSM-5-cyclohexene interaction pathways},
  author={Jos ´ e and Manuel Mart and Isidoro Garc ´ {\~o}a-Cruz and Eje Lazaro Cardenas},
  year={2005}
}
A theoretical analysis of the interaction between cyclohexene and a HZSM-5 zeolite model system is presented. Two different models were used to represent this catalyst: a ring structure model consisting of 10 TO4 tetrahedral sites (where T = Si, Al) and a smaller model containing 3 TO4 tetrahedral sites. Two different reaction pathways were studied: the hydrogen exchange between the HZSM-5 cluster model and the cyclohexene molecule, and the proton addition to double bond of the cyclohexene. The… CONTINUE READING