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Production of ethyl tertbutyl ether (ETBE) over the zeolites has attracted more attention in petrochemical industry, because ETBE can increase the octane number of gasoline.Quantum chemical calculations are employed to develop a better understanding of the mechanism of the ETBE producing by ethanol and isobutene in ZSM-5 zeolites.The mechanism of ETBE production over the ZSM-5 zeolites is investigated by the 5T cluster model at the B3LYP/6-31G** level.To investigate the effect of the zeolite framework on the mechanism of the ETBE production over the ZSM-5 zeolites,the 5T cluster model is emebeded into the 96T cluster model using the ONIOM (QM/MM) method.