能源化学(英文版)

能源化学(英文) ›› 2003, Vol. 12 ›› Issue (2): 93-97.

• Articles • 上一篇    下一篇

Density Functional Investigations into the Adsorption of Methanol on Isomorphously Substituted ZSM-5

Shuping Yuan, Jianguo Wang, Yongwang, Li, Haijun Jiao   

  1. State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China; Leibniz-Institut fur Organische Katalyse an der Universitat Rostock, Buchbinderstrasse 5-6, 18055 Rostock, Germany
  • 出版日期:2003-06-30 发布日期:2003-06-30

Density Functional Investigations into the Adsorption of Methanol on Isomorphously Substituted ZSM-5

Shuping Yuan, Jianguo Wang, Yongwang, Li, Haijun Jiao   

  • Online:2003-06-30 Published:2003-06-30

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1942

被引次数

5

摘要： The adsorption of methanol in the acid sites of zeolites has attracted a great deal of attention because of its relevance to the industrial methanol to gasoline conversion process. In this work, the B3LYP hybrid density functional method was used to investigate the adsorption behavior of methanol on Bronsted acid sites in B, Al, Ga and Fe isomorphously substituted ZSM-5 zeolites. The optimized structures reveal a physisorbed methanol interacting with the zeolite framework through two hydrogen bonds. The order of the computed adsorption energy correlates with the acid strength of the isomorphously substituted ZSM-5: B-ZSM-5≤Fe-ZSM-5

关键词: methanol, adsorption, substituted ZSM-5, hydrogen bond, density functional theory

Abstract: The adsorption of methanol in the acid sites of zeolites has attracted a great deal of attention because of its relevance to the industrial methanol to gasoline conversion process. In this work, the B3LYP hybrid density functional method was used to investigate the adsorption behavior of methanol on Bronsted acid sites in B, Al, Ga and Fe isomorphously substituted ZSM-5 zeolites. The optimized structures reveal a physisorbed methanol interacting with the zeolite framework through two hydrogen bonds. The order of the computed adsorption energy correlates with the acid strength of the isomorphously substituted ZSM-5: B-ZSM-5≤Fe-ZSM-5

Key words: methanol, adsorption, substituted ZSM-5, hydrogen bond, density functional theory