Density functional theory prediction of the aqueous speciation of ZrF4 and HfF4
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Date
2018Author
Jansen van Vuuren, D.B.
Krieg, H.M.
Van der Westhuizen, D.J.
Van Sittert, C.G.C.E.
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Computational chemistry was used to make predictions regarding the
stepwise hydrolysis and fluoride dissociation reactions of ZrF4 and HfF4 in
aqueous solutions. Specifically, density functional theory was used to
predict Gibbs formation energies for ZrF4 and HfF4 in aqueous solutions,
which were compared to experimental results reported in the literature.
Following this, Gibbs reaction energies for the stepwise hydrolysis and
fluoride dissociation reactions of ZrF4 and HfF4 were predicted, also with
density functional theory, and used to predict stability constants that
describe the distribution of the various zirconium and hafnium species in an
aqueous solution. Finally, given these stability constants, distribution of
species diagrams were constructed, which display which ZrF4 and HfF4
species are present at a given pH
URI
http://hdl.handle.net/10394/27668http://dx.doi.org/10.17159/2411-9717/2018/v118n4a7
http://www.saimm.co.za/Journal/v118n04p377.pdf