Density functional theory prediction of the aqueous speciation of ZrF4 and HfF4

Autor:	Henning M. Krieg, D.J. Van der Westhuizen, D.B. Jansen van Vuuren, C.G.C.E. van Sittert
Přispěvatelé:	11087137 - Krieg, Henning Manfred, 12839981 - Van der Westhuizen, Derik Jacobus, 10073817 - Van Sittert, Cornelia Gertina Catharina Elizabeth, 21181780 - Jansen van Vuuren, Daniël Burger
Rok vydání:	2018
Předmět:	HfF4 Chemistry Speciation Metals and Alloys Geotechnical Engineering and Engineering Geology Stability constant ZrF4 Chemical physics Stability constants of complexes Genetic algorithm Density functional theory Materials Chemistry Physics::Chemical Physics Aqueous speciation
Zdroj:	Journal of the Southern African Institute of Mining and Metallurgy, Volume: 118, Issue: 4, Pages: 377-380, Published: APR 2018
ISSN:	2411-9717 2225-6253
DOI:	10.17159/2411-9717/2018/v118n4a7
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f16d317dd54ec0ef4f16e21103cc9ab5 https://doi.org/10.17159/2411-9717/2018/v118n4a7 Zobrazit plný text záznamu