The adsorption of phenol on industrial nanostructured catalyst (ZSM-5): a computational study

The adsorption of phenol on ZSM-5 catalyst have been investigated by a quantum chemical techniques. ZSM-5 cluster model containing eight tetrahedral (8T) was used. In the phenol-ZSM-5 system, it has been observed that thereis 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 quadrupole coupling constant, CQ, and asymmetryparameter, ηQ. The results indicate that CQ value of atoms directly participating in the hydrogen bonding interactiondecrease, eventually, their ηQ value increase.

کلیدواژه ها:

Zeolite ، phenol ، hydrogen bonding ، DFT ، NQR