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dc.contributor.authorBlanchard, M.
dc.contributor.authorAlfredsson, M.
dc.contributor.authorBrodholt, J.
dc.contributor.authorWright, Kathleen
dc.contributor.authorCatlow, R.
dc.date.accessioned2017-01-30T11:00:16Z
dc.date.available2017-01-30T11:00:16Z
dc.date.created2008-11-12T23:32:19Z
dc.date.issued2007
dc.identifier.citationBlanchard, M and Alfredsson, Maria and Brodholt, J and Wright, Kathleen and Catlow, R. 2007. Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study. Geochemica Et Cosmochimica Acta 71: 624-630.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/7500
dc.identifier.doi10.1016/j.gca.2006.09.021
dc.description.abstract

FeS2 pyrite can incorporate large amounts of arsenic (up to ca. 10 wt%) and hence has a strong impact on the mobility of this toxic metalloid. Focussing on the lowest arsenic concentrations for which the incorporation occurs in solid solution, the substitution mechanisms involved have been investigated by assuming simple incorporation reactions in both oxidising and reducing conditions. The solution energies were calculated by Density Functional Theory (DFT) calculations and we predict that the formation of AsS dianion groups is the most energetically favourable mechanism. The results also suggest that the presence of arsenic will accelerate the dissolution and thus the generation of acid drainage, when the crystal dissolves in oxidising conditions.

dc.publisherPergamon
dc.titleArsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study
dc.typeJournal Article
dcterms.source.volume71
dcterms.source.startPage624
dcterms.source.endPage630
dcterms.source.titleGeochemica Et Cosmochimica Acta
curtin.note

Author's version of: Blanchard, M and Alfredsson, Maria and Brodholt, J and Wright, Kathleen and Catlow, R (2007) Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study, Geochemica Et Cosmochimica Acta 71:624-630.

curtin.note

Copyright 2007 Elsevier B.V. All rights reserved.

curtin.identifierEPR-1220
curtin.accessStatusOpen access
curtin.facultyDepartment of Applied Chemistry
curtin.facultyDivision of Engineering, Science and Computing
curtin.facultyFaculty of Science


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