MOLECULAR MECHANICS STUDIES ON MFI TYPE ZEOLITES .2. ISOMORPHOUS SUBSTITUTION BY ALUMINUM

被引：0
|
作者：
BURCHART, ED
VANBEKKUM, H
VANDEGRAAF, B
机构：
来源：
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS | 1992年 / 57卷 / 04期
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The molecular mechanics force field developed for all-silica structures is extended with parameters for tetrahedral aluminium, With this force field and the MM3 force field for organic molecules the effects of isomorphous substitution in the MFI framework are examined (4 Al/unit cell) with tetrapropyl ammonium (TPA) as the charge compensating cation. The results indicate a slight preference for the positions 2, 9, 5, 12, and 6 and the by mirror symmetry related positions. The differences in energy are mainly due to the differences in the zeolite framework energy.
引用
收藏
页码：681 / 686
页数：6
相关论文
共 50 条
  • [21] Incorporation of RuO2 nanoparticles into MFI-type zeolites
    Altwasser, S
    Gläser, R
    Lo, AS
    Liu, PH
    Chao, KJ
    Weitkamp, J
    MICROPOROUS AND MESOPOROUS MATERIALS, 2006, 89 (1-3) : 109 - 122
  • [22] Influence of defects on the external crystal surface on molecular uptake into MFI-type zeolites
    Kortunov, P
    Vasenkov, S
    Chmelik, C
    Kärger, J
    Ruthven, DM
    Wloch, J
    CHEMISTRY OF MATERIALS, 2004, 16 (18) : 3552 - 3558
  • [23] Infrared studies of the interaction of carbon monoxide and dinitrogen with ferrisilicate MFI-type zeolites
    Zecchina, A
    Geobaldo, F
    Lamberti, C
    Bordiga, S
    Palomino, GT
    Arean, CO
    CATALYSIS LETTERS, 1996, 42 (1-2) : 25 - 33
  • [24] Effect of Isomorphous Metal Substitution in Zeolite Framework on Pervaporation Xylene-Separation Performance of MFI-Type Zeolite Membranes
    O'Brien-Abraham, Jessica
    Lin, Y. S.
    INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2010, 49 (02) : 809 - 816
  • [25] EXAFS studies on MFI-type gallosilicate molecular sieves
    Lamberti, C
    Palomino, GT
    Bordiga, S
    Zecchina, A
    Spanò, G
    Areán, CO
    CATALYSIS LETTERS, 1999, 63 (3-4) : 213 - 216
  • [26] NMR-STUDIES ON ADSORPTION BEHAVIOR OF BUTENES IN MODIFIED FAUJASITE TYPE ZEOLITES .2. AGNAX ZEOLITES, AGNAY ZEOLITES AND TLNAX ZEOLITES
    KARGER, J
    MICHEL, D
    PETZOLD, A
    CARO, J
    PFEIFER, H
    SCHOLLNER, R
    ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-LEIPZIG, 1976, 257 (05): : 1009 - 1022
  • [27] Temperature-programmed desorption study of molecular oxygen adsorbed on MFI-type zeolites
    Kim, MH
    Kim, SJ
    Hong, SB
    Seo, G
    Uh, YS
    KOREAN JOURNAL OF CHEMICAL ENGINEERING, 1998, 15 (05) : 566 - 569
  • [28] Temperature-programmed desorption study of molecular oxygen adsorbed on MFI-type zeolites
    Myung Hun Kim
    Sun Jin Kim
    Suk Bong Hong
    Gon Seo
    Young Sun Uh
    Korean Journal of Chemical Engineering, 1998, 15 : 566 - 569
  • [29] Selective oxidation of benzene to phenol with nitrous oxide over MFI zeolites. 2. On the effect of the iron and aluminum content and the preparation route
    Hensen, EJM
    Zhu, Q
    van Santen, RA
    JOURNAL OF CATALYSIS, 2005, 233 (01) : 136 - 146
  • [30] Precise control of density and strength of acid sites of MFI-type zeolite nanoparticles via simultaneous isomorphous substitution by Al and Fe
    Yabushita, Mizuho
    Kobayashi, Hiroki
    Neya, Atsushi
    Nakaya, Masafumi
    Maki, Sachiko
    Matsubara, Masaki
    Kanie, Kiyoshi
    Muramatsu, Atsushi
    CRYSTENGCOMM, 2020, 22 (44): : 7556 - 7564
12345