| Density Functional Investigations into the Adsorption of Methanol on Isomorphously Substituted ZSM—5 |
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| 引用本文： | Shuping Yuan,Jianguo Wang,Yongwang Li,Haijun Jiao1. State Key Laboratory of Coal Conversion,Institute of Coal Chemistry,Chinese Academy of Sciences,Taiyuan 030001,China 2. Leibniz-Institut fur Organische Katalyse an der Universitat Rostock,Buchbinderstrasse 5-6,18055 Rostock,Germany. Density Functional Investigations into the Adsorption of Methanol on Isomorphously Substituted ZSM—5[J]. 天然气化学杂志, 2003, 12(2): 93-97 |
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| 作者姓名： | Shuping Yuan Jianguo Wang Yongwang Li Haijun Jiao1. State Key Laboratory of Coal Conversion Institute of Coal Chemistry Chinese Academy of Sciences Taiyuan 030001 China 2. Leibniz-Institut fur Organische Katalyse an der Universitat Rostock Buchbinderstrasse 5-6 18055 Rostock Germany |
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| 作者单位： | Shuping Yuan，Jianguo Wang，Yongwang Li，Haijun Jiao1. State Key Laboratory of Coal Conversion，Institute of Coal Chemistry，Chinese Academy of Sciences，Taiyuan 030001，China 2. Leibniz-Institut fur Organische Katalyse an der Universitat Rostock，Buchbinderstrasse 5-6，18055 Rostock，Germany |
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| 基金项目： | This work is supported by the National Natural Science Foundation of China(No.20073057) |
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| 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
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| 关 键 词： | 甲醇 取代体 Fe－ZSM－5 氢键结合 密度泛函 吸附作用 Ga－ZSM－5 AI－ZSM－5 沸石 分子筛 |
Density Functional Investigations into the Adsorption of Methanol on Isomorphously Substituted ZSM-5 |
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| Shuping Yuan,Jianguo Wang,Yongwang,Li,Haijun Jiao. Density Functional Investigations into the Adsorption of Methanol on Isomorphously Substituted ZSM-5[J]. Journal of Natural Gas Chemistry, 2003, 12(2): 93-97 |
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| Authors: | Shuping Yuan Jianguo Wang Yongwang Li Haijun Jiao |
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| Affiliation: | 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 |
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| 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＜Ga-ZSM-5＜Al-ZSM-5. The adsorption difference between methanol and ammonia is compared. |
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| Keywords: | methanol adsorption substituted ZSM-5 hydrogen bond density functional theory |
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