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    Computer simulation studies on the mechanisms of toxic element incorporation in Jarosite

    Wright, K. and Hudson-Edwards, Karen A. and Smith, A.M.L. and Dubbin, W.E. (2008) Computer simulation studies on the mechanisms of toxic element incorporation in Jarosite. In: UNSPECIFIED (ed.) ICAM 2008 - Ninth International Congress for Applied Mineralogy. Victoria, Australia: The Australasian Institute of Mining and Metallurgy, pp. 369-374. ISBN 9781920806866.

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    Jarosites (KFe3(SO4)2(OH)6) are examples of minerals that are highly effective scavengers of toxic elements, and are abundant in acid rock drainage systems, acid sulfate soils, metallurgical wastes and other contaminated sites. The K, Fe and S sites can be filled by toxic elements such as Cd, Cu and Zn, but the mechanisms of this incorporation are not well understood. We have used atomistic simulation methods to model the jarosite (102) surface and its interactions with Cd, Zn and Cu, in order to understand the mechanisms by which these potentially toxic elements are incorporated into the K-jarosite structure. Our results suggest that incorporation via a defect complex consisting of an impurity cation at the K site charge balanced by a K vacancy stabilises the (102) surface in the order Cu>Zn>Cd.


    Item Type: Book Section
    School: Birkbeck Faculties and Schools > Faculty of Science > School of Natural Sciences
    Depositing User: Sarah Hall
    Date Deposited: 26 May 2016 15:32
    Last Modified: 02 Aug 2023 17:24


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