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Computer modelling of iron-containing zeolites

Bell, RG; Lewis, DW; Catlow, CRA; (1995) Computer modelling of iron-containing zeolites. Studies in Surface Science and Catalysis , 98 (C) 234 - 235. 10.1016/S0167-2991(06)81169-9.

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Abstract

The substitution of Fe(III) onto tetrahedral sites in silicalite to form Fe-ZSM-5 has been investigated by computer simulation techniques. At low iron content, the incorporation energies of Fe(III) were found to be endothermic and there is an associated increase in unit cell volume. There was no evidence of strong interaction between different Fe sites and it is concluded that the maximum framework iron content is determined by the entropically-driven solution limit. © 1995 Elsevier B.V. All rights reserved.

Type:Article
Title:Computer modelling of iron-containing zeolites
DOI:10.1016/S0167-2991(06)81169-9
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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