Theoretical Study on the Acidity of Neighboring Acid Sites in ZSM-5 Zeolite and Its Effect on Ethylene Protonation

Chinese Journal of Catalysis ›› 2009, Vol. 30 ›› Issue (4): 305-311.

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Theoretical Study on the Acidity of Neighboring Acid Sites in ZSM-5 Zeolite and Its Effect on Ethylene Protonation

WANG Shanpeng, WANG Yilei, CAO Liang, XING Shuangying, ZHOU Danhong*

Institute of Chemistry for Functionalized Materials, College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning , China

Received:2009-04-25 Online:2009-04-25 Published:2013-01-21

Abstract

Abstract: The acidity of the neighboring acid sites in HZSM-5 zeolite was theoretically studied. The stability and the acid strength of the acid site pair are in the order of Al6-Al6 > Al6-Al9. It is also found that the -Al-O-Si-O-Al- structure neighboring acid sites have strong effect on the adsorption and the protonation of ethylene and especially lead to very low stability of ethoxide product.

Key words: ZSM-5 zeolite, next-nearest-neighber acid site, ethylene protonation, ONIOM method

WANG Shanpeng;WANG Yilei;CAO Liang;XING Shuangying;ZHOU Danhong*. Theoretical Study on the Acidity of Neighboring Acid Sites in ZSM-5 Zeolite and Its Effect on Ethylene Protonation[J]. Chinese Journal of Catalysis, 2009, 30(4): 305-311.

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Theoretical Study on the Acidity of Neighboring Acid Sites in ZSM-5 Zeolite and Its Effect on Ethylene Protonation

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