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

LEWIS, DW; SANKAR, G; RICHARD, C; CATLOW, CRA; CARR, SW; THOMAS, JM; (1995) COMPUTER-SIMULATION OF FE-ZSM5 - COMPARISON TO EXAFS STUDIES. In: NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS. (pp. 44 - 49). ELSEVIER SCIENCE BV

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Abstract

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.

Type:Proceedings paper
Title:COMPUTER-SIMULATION OF FE-ZSM5 - COMPARISON TO EXAFS STUDIES
Event:1st European Conference on Synchrotron Radiation in Materials Science
Location:CHESTER, ENGLAND
Dates:1994-07-03 - 1994-07-08
Keywords:BRIDGING HYDROXYL-GROUPS, ZEOLITE ZSM-5, IRON
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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