LEWIS, DW; CATLOW, CRA; SANKAR, G; CARR, SW; (1995) STRUCTURE OF IRON-SUBSTITUTED ZSM-5. J PHYS CHEM-US , 99 (8) 2377 - 2383.
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The siting of Fe and of charge-compensating protons in the zeolite (Fe,Si)-ZSM-5 is studied using defect energy minimization techniques. The small energy difference between various T sites suggests that there will be a distribution of the Fe over a number of substitution sites. The OH group has a significantly lower energy in sites adjacent to the Fe. The calculated geometries compare well with EXAFS results. The minimum-energy location of the TPA(+) template is also calculated. The result differs from those proposed on the basis of previous EXAFS experiments. Our new model gives an equally satisfactory refinement of the EXAFS data.
|Title:||STRUCTURE OF IRON-SUBSTITUTED ZSM-5|
|Keywords:||BRIDGING HYDROXYL-GROUPS, COMPUTER-SIMULATION, CRYSTAL-STRUCTURE, ZEOLITE ZSM-5, FAUJASITES, FRAMEWORK|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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