| 异丁烯在不同硅铝比的NanZSM-5型分子筛中的吸附：分子模拟研究 |
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| 引用本文： | 郭向丹,黄世萍,滕加伟, ,谢在库.异丁烯在不同硅铝比的NanZSM-5型分子筛中的吸附：分子模拟研究[J].中国化学,2005,23(12):1593-1599. |
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| 作者姓名： | 郭向丹 黄世萍 滕加伟 谢在库 |
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| 作者单位： | [1]Division of Molecular and Materials Simulation, Key Laboratory for Nanomaterials, the Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China [2]Shanghai Research Institute of Petrochemical Technology, China Petroleum ＆ Chemical Corporation, Shanghai 201208, China |
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| 基金项目： | Project supported by the National Basic Research Program of China （No. G2003CB615807）, the National Natural Science Foundation of China （No. 20476004） and the Research Program of China Petroleum ＆ Chemical Corporation （No. X504023）. |
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| 摘 要： | Frameworks of NanZSM-5 type zeolites with various Si/A1 ratios have been constructed and optimized with molecular dynamic quench simulation. The results show that the structure parameters of NanZSM-5 type zeolite, including the bond length and atomic charges, are consistent with those predicted by ab initio cluster calculations. It was also observed that atomic charges of Si atoms were shifted to higher field in NanZSM-5 type zeolite with lower Si/Al ratio. Then, the adsorption of isobutene on NanZSM-5 with various Si/Al ratios has been investigated using grand canonical ensemble Monte Carlo simulation and Cvff-300-1.01 forcefield. The simulated adsorption amount was in good agreement with the experimental data. Based on these facts, the effects of Si/Al ratio on the adsorption amount and adsorption isotherms of isobutene on NanZSM-5 were predicted. The results indicated that Si/Al ratio was important for the adsorption of isobutene and the adsorption amount was decreased as the Si/Al ratio was increased, which can be explained that the atomic charge of Na^＋ cation would influence greatly the π electrons of the isobutene double bond due to the Coulomb force. In addition, the adsorption sites of isobutene and interaction energy of isobutene with NanZSM-5 were also discussed.
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| 关 键 词： | 沸石 吸收性能 分子模拟 丙烯 催化性能 选择性 |
| 收稿时间： | 2005-04-22 |
| 修稿时间： | 2005-04-222005-08-05 |
Adsorption of Isobutene on NanZSM‐5 Type Zeolite with Various Si/Al Ratios: Molecular Simulation Study |
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| GUO Xiang-Dana, HUANG Shi-Ping, TENG Jia-Wei, XIE Zai-Ku.Adsorption of Isobutene on NanZSM‐5 Type Zeolite with Various Si/Al Ratios: Molecular Simulation Study[J].Chinese Journal of Chemistry,2005,23(12):1593-1599. |
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| Authors: | GUO Xiang-Dana HUANG Shi-Ping TENG Jia-Wei XIE Zai-Ku |
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| Abstract: | Frameworks of NanZSM‐5 type zeolites with various Si/Al ratios have been constructed and optimized with molecular dynamic quench simulation. The results show that the structure parameters of NanZSM‐5 type zeolite, including the bond length and atomic charges, are consistent with those predicted by ab initio cluster calculations. It was also observed that atomic charges of Si atoms were shifted to higher field in NanZSM‐5 type zeolite with lower Si/Al ratio. Then, the adsorption of isobutene on NanZSM‐5 with various Si/Al ratios has been investigated using grand canonical ensemble Monte Carlo simulation and Cvff‐300‐1.01 forcefield. The simulated adsorption amount was in good agreement with the experimental data. Based on these facts, the effects of Si/Al ratio on the adsorption amount and adsorption isotherms of isobutene on NanZSM‐5 were predicted. The results indicated that Si/Al ratio was important for the adsorption of isobutene and the adsorption amount was decreased as the Si/Al ratio was increased, which can be explained that the atomic charge of Na+ cation would influence greatly the π electrons of the isobutene double bond due to the Coulomb force. In addition, the adsorption sites of isobutene and interaction energy of isobutene with NanZSM‐5 were also discussed. |
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| Keywords: | isobutene adsorption molecular simulation NaZSM-5 |
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