Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study

Blanchard, M. and Alfredsson, M. and Brodholt, J.P. and Wright, K. and Catlow, C.R.A. (2007) Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study. Geochimica Et Cosmochimica Acta, 71 (3). pp. 624-630. ISSN 0016-7037. (The full text of this publication is not available from this repository)

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Official URL
http://dx.doi.org/10.1016/j.gca.2006.09.021

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.

Item Type: Article
Additional information: ISI Document Delivery No.: 132LQ Times Cited: 1 Cited Reference Count: 23 Blanchard, Marc Alfredsson, Maria Brodholt, John Wright, Kate Catlow, C. Richard A.
Subjects: Q Science
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group
Depositing User: Maria Alfredsson
Date Deposited: 03 Jul 2008 13:12
Last Modified: 14 Jan 2010 14:17
Resource URI: http://kar.kent.ac.uk/id/eprint/4770 (The current URI for this page, for reference purposes)
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