A DFT EXPLORATION OF THE ADSORPTION OF PHENOL ON THE INDUSTRIAL NANOSTRUCTRURED CATAYST (ZSM-5)

The adsorption of phenol on the ZSM-5 catalyst has been investigated by the quantum chemical techniques. ZSM-5 cluster model containing eight tetrahedral (8T) was used. In the phenol-ZSM-5 system, it has been observed that there is a hydrogen bonding interaction. Density functional theory (DFT) calculations have been performed at the B3LYP/6-31++G** level to exploration of hydrogen bonding interaction via isotropic chemical shielding, δiso, value of atoms participating in the hydrogen bonding interaction. The changes of 17O and 1H chemical shift values confirm these participation through the change in the cluster models.

کلیدواژه ها:

ZSM-5 ، phenol ، hydrogen bonding ، DFT ، NMR