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    The interaction of dolomite surfaces with metal impurities: a computer simulation study

    19436_downloaded_stream_528.pdf (1.110Mb)
    Access Status
    Open access
    Authors
    Wright, Kathleen
    Gale, Julian
    Slater, B.
    Austen, K.
    Date
    2005
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Wright, Kathleen and Gale, Julian and Slater, Ben and Austen, Kat. 2005. The interaction of dolomite surfaces with metal impurities: a computer simulation study. Physical Chemistry Chemical Physics 7: 4150-4156.
    Source Title
    Physical Chemistry Chemical Physics
    DOI
    10.1039/b510454h
    Faculty
    Department of Applied Chemistry
    Division of Engineering, Science and Computing
    Faculty of Science
    Remarks

    This article was originally published by the Royal Society of Chemistry.

    It may not be further made available or distributed.

    URI
    http://hdl.handle.net/20.500.11937/24060
    Collection
    • Curtin Research Publications
    Abstract

    This study investigates the behaviour of selected, morphologically important surfaces of dolomite (CaMg(CO3)2), using computational modelling techniques. Interatomic potential methods have been used to examine impurity substitution at cationic sites in these surfaces. Environmentally prevalent cations were studied to this end, namely Ni21, Co21, Zn21, Fe21, Mn21 and Cd21, all of which are also found as end-member carbonate minerals. Solid?solution substitution was investigated and showed that Cd and Mn will substitute from their end-member carbonate phase at either dolomite cation site. Mn is found to preferentially substitute at Mg sites, in agreement with experimental findings. For Ni21, Co21 and Zn21, the magnitude of substitution energies is approximately equal for all surfaces, with the exception of the (1014) surface. However, for the larger cations, a far greater disparity in substitution energies is observed. At a stepped surface, analogous substitutions were performed and it was found that substitution energies for all impurity cations were reduced, indicating that uptake is more viable during growth. The predominant surface, the (1014), was solvated with a monolayer of water in order to investigate the influence of hydration on substitution energetics. The addition of water changes the relative preference for substitution of the different cations. Under aqueous conditions, the substitution energy is determined by three competing factors, the relative importance of which cannot be predicted without this type of computational investigation.

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