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    A periodic density functional study of the location of titanium within TS-1

    19650_downloaded_stream_168.pdf (272.3Kb)
    Access Status
    Open access
    Authors
    Gale, Julian
    Date
    2006
    Type
    Journal Article
    
    Metadata
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    Citation
    Gale, Julian. 2006. A periodic density functional study of the location of titanium within TS-1. Solid State Sciences 8 (3-4): 234-240.
    Source Title
    Solid State Sciences
    DOI
    10.1016/j.solidstatesciences.2006.02.011
    Faculty
    Department of Applied Chemistry
    Division of Engineering, Science and Computing
    Faculty of Science
    Remarks

    Gale, Julian (2006) A periodic density functional study of the location of titanium within TS-1, Solid State Sciences 8(3-4):234-240.

    Copyright 2006 Elsevier SAS All rights reserved.

    URI
    http://hdl.handle.net/20.500.11937/47571
    Collection
    • Curtin Research Publications
    Abstract

    The thermodynamics of the substitution of titanium within the silicalite framework to form TS-1 has been investigated using periodic density functional theory. In contrast to previous force field and ab initio cluster studies, the favoured tetrahedral sites are found to be T8 and T10 at the level of one titanium per unit cell, which accords with the best information currently available from diffraction studies. At lower concentrations, T4 and T11 are also important sites for substitution. Bond lengths for titanium to neighbouring oxygens are also found to be in good agreement with information from EXAFS. The present work suggests that the titanium distribution in TS-1 is not so greatly at variance with the thermodynamic site preferences as has been proposed on the basis of some previous theoretical studies.

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