COMPUTER-SIMULATION OF FE-ZSM5 - COMPARISON TO EXAFS STUDIES

被引：18

作者：

LEWIS, DW ^{[1
]}

SANKAR, G ^{[1
]}

RICHARD, C ^{[1
]}

CATLOW, CRA ^{[1
]}

CARR, SW ^{[1
]}

THOMAS, JM ^{[1
]}

机构：

[1] UNILEVER RES LTD, PORT SUNLIGHT LAB, WIRRAL L63 3JW, MERSEYSIDE, ENGLAND

来源：

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS | 1995年 / 97卷 / 1-4期

关键词：

D O I：

10.1016/0168-583X(94)00707-1

中图分类号：

TH7 [仪器、仪表];

学科分类号：

0804 ; 080401 ; 081102 ;

摘要：

Computer simulations have been used to determine the siting and local environment of the framework iron and related Bronsted acid site in (calcined) Fe-ZSM5. Simulated FT of the Fe K-edge EXAFS from the calculated distances are in agreement with experimental data. The detailed geometry information allows us to improve on the experimental models proposed. Further calculations on the as-prepared material, containing tetrapropylammonium, are also in excellent agreement with the experimental EXAFS. The calculations show only a slight deviation of the TPA molecule from its site in silicalite. The higher shell features in the EXAFS data can be assigned to the calculated template atoms, which is contrary to a speculative model proposed from previous analysis of the experimental data.

引用

页码：44 / 49

页数：6

共 24 条

[1] EXAFS STUDIES OF IRON-SUBSTITUTED ZEOLITE ZSM-5
AXON, SA
FOX, KK
CARR, SW
KLINOWSKI, J
[J]. CHEMICAL PHYSICS LETTERS, 1992, 189 (01) : 1 - 6
[2] AXON SA, 1990, P MATERIALS RES SOC, P51
[3] AXON SA, 1991, THESIS U CAMBRIDGE U
[4] BINSTEAD N, 1991, SERC DARESBURY LAB E
[5] Borade R. B., 1987, ZEOLITES, V7, P399
[6] EPR STUDY ON THE INCORPORATION OF FE(III) IONS IN ZSM-5 ZEOLITES IN DEPENDENCE ON THE PREPARATION CONDITIONS
BRUCKNER, A
LUCK, R
WIEKER, W
FAHLKE, B
MEHNER, H
[J]. ZEOLITES, 1992, 12 (04): : 380 - 385
[7] SYNTHESIS AND SPECTROSCOPIC STUDIES OF FE-3+ SUBSTITUTED ZSM-5 ZEOLITE
CALIS, G
FRENKEN, P
DEBOER, E
SWOLFS, A
HEFNI, MA
[J]. ZEOLITES, 1987, 7 (04): : 319 - 326
[8] Catlow C.R.A., 1992, MODELLING STRUCTURE
[9] CATLOW CRA, 1982, LECTURE NOTES PHYSIC, V166
[10] Durante V. A., 1990, [No title captured], Patent No. [US4918249A, 4918249]

← 1 2 3 →