| Delft Molecular Mechanics Study on the Structures of Monoclinic MF Iand H[ Al] ZSM-5 |
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| 作者姓名： | FAN Jian Fen\ \ XIAO He Ming\ \ B. van de Graaf\ \ S. L. Njo\ |
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| 作者单位： | 1 Department of Chemistry，Suzhou University，Suzhou 215006; 2 Department of Chemistry，Nanjing University of Science and Technology，Nanjing 210094; 3 Laboratory of |
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| 基金项目： | 中国科学院资助项目，Provisional Education Foundation of Jiangsu |
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| 摘 要： | １ ＩＮＴＲＯＤＵＣＴＩＯＮＺｅｏｌｉｔｅｓ，ａｎｅｘｔｒａｏｒｄｉｎａｒｙｃｌａｓｓｏｆａｄｖａｎｃｅｄｉｎｏｒｇａｎｉｃｍａｔｅｒｉａｌｓ，ａｒｅａｔｔｒａｃｔｉｎｇｉｎｃｒｅａｓｉｎｇａｔｔｅｎｔｉｏｎｏｗｉｎｇｔｏｔｈｅｉｒｉｏｎｅｘｃｈａｎｇｅ，ｍｏｌｅｃｕｌａｒｓｉｅｖｉｎｇａｎｄｓｈａｐｅｓｅｌｅｃｔｉｖｅｃａｔａｌｙｔｉｃｐｒｏｐｅｒｔｉｅｓ．ＴｈｅｍｅｄｉｕｍｐｏｒｅｚｅｏｌｉｔｅｓｐｒｅｓｅｎｔｉｎｇｔｈｅＭＦＩｔｏｐｏｌｏｇｙ（ｓｉｌｉｃａｌｉｔｅ，ＺＳＭ５ａｎｄ…
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Delft Molecular Mechanics Study on the Structures of Monoclinic MFI and H[Al]ZSM-5 |
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| FAN Jian,Fen\ \ XIAO He,Ming\ \ B. van de Graaf\ \ S. L. Njo\ .Delft Molecular Mechanics Study on the Structures of Monoclinic MF Iand H[ Al] ZSM-5[J].Chinese Journal of Structural Chemistry,1999,18(5). |
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| Authors: | FAN Jian-Fen XIAO He-Ming B van de Graaf S L Njo |
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| Abstract: | Delft molecular mechanics minimization has been performed for the study on the structures of monoclinic MFI and HAl]ZSM 5. The results were compared with those from quantum chemistry and other force field calculations. For the minimization of HAl]ZSM 5, significant geometric rearrangements have been investigated in the local environments of Brnsted acidic sites, which resulted from the isomorphous substitution of Al for Si atoms in MFI framework. |
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| Keywords: | Delft molecular mechanics monoclinic MFI H[Al]ZSM-5 optimized structures |
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