SITING OF AL AND BRIDGING HYDROXYL-GROUPS IN ZSM-5 - A COMPUTER-SIMULATION STUDY

被引：140

作者：

SCHRODER, KP

SAUER, J

LESLIE, M

CATLOW, CRA

机构：

[1] SERC, DARESBURY LAB, WARRINGTON WA4 4AD, CHESHIRE, ENGLAND

[2] UCL ROYAL INST GREAT BRITAIN, DAVY FARADAY RES LAB, 21 ALBEMARLE ST, LONDON W1X 4BS, ENGLAND

来源：

ZEOLITES | 1992年 / 12卷 / 01期

关键词：

ZSM-5; BRIDGING HYDROXYLS; AI SITING; DEFECT ENERGY CALCULATIONS;

D O I：

10.1016/0144-2449(92)90004-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The siting of Al and of bridging OH groups in zeolite HZSM-5 is studied by defect energy minimization adopting the classical shell model. The small energy differences between the various lattice sites suggest that there would be little deviation from a random distribution of bridging hydroxyl groups and Al over the possible framework sites in contrast to previous suggestions.

引用

页码：20 / 23

页数：4

共 21 条

[1] RELATIVE STABILITY OF ZEOLITE FRAMEWORKS FROM CALCULATED ENERGETICS OF KNOWN AND THEORETICAL STRUCTURES
AKPORIAYE, DE
PRICE, GD
[J]. ZEOLITES, 1989, 9 (04): : 321 - 328
[2] COMPUTER-SIMULATION OF THE MONOCLINIC DISTORTION IN SILICALITE
BELL, RG
JACKSON, RA
CATLOW, CRA
[J]. JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1990, (10) : 782 - 783
[3] QUANTUM CHEMICAL STUDY OF THE PHYSICAL CHARACTERISTICS OF HZSM-5 ZEOLITES AND COMPARISON WITH FAUJASITES
BERAN, S
[J]. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-WIESBADEN, 1983, 137 (01): : 89 - 97
[4] DATKA J, 1988, WISS Z F SCHILLER U, V37, P809
[5] LATTICE-DYNAMICS OF ZEOLITIC SILICA POLYMORPHS
DEMAN, AJM
VANBEEST, BWH
LESLIE, M
VANSANTEN, RA
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (06) : 2524 - 2534
[6] NON-EMPIRICAL QUANTUM CHEMICAL STUDY OF THE SITING AND PAIRING OF ALUMINUM IN THE MFI FRAMEWORK
DEROUANE, EG
FRIPIAT, JG
[J]. ZEOLITES, 1985, 5 (03): : 165 - 172
[7] SOLID-STATE NMR-STUDIES OF THE GEOMETRY OF BRONSTED ACID SITES IN ZEOLITIC CATALYSTS
FREUDE, D
KLINOWSKI, J
HAMDAN, H
[J]. CHEMICAL PHYSICS LETTERS, 1988, 149 (04) : 355 - 362
[8] COMPUTER SIMULATION STUDIES OF ZEOLITE STRUCTURE
Jackson, R. A.
Catlow, C. R. A.
[J]. MOLECULAR SIMULATION, 1988, 1 (04) : 207 - U27
[9] FRAMEWORK HYDROXYL-GROUPS OF H-ZSM-5 ZEOLITES
JACOBS, PA
VONBALLMOOS, R
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1982, 86 (15) : 3050 - 3052
[10] SPECTRA OF HYDROXYL-GROUPS IN ZEOLITES IN THE NEAR-INFRARED REGION
KUSTOV, LM
BOROVKOV, VY
KAZANSKY, VB
[J]. JOURNAL OF CATALYSIS, 1981, 72 (01) : 149 - 159

← 1 2 3 →