Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study
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 investiga...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
Pergamon
2007
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| Online Access: | http://hdl.handle.net/20.500.11937/7500 |
| _version_ | 1848745386850648064 |
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| author | Blanchard, M. Alfredsson, M. Brodholt, J. Wright, Kathleen Catlow, R. |
| author_facet | Blanchard, M. Alfredsson, M. Brodholt, J. Wright, Kathleen Catlow, R. |
| author_sort | Blanchard, M. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T06:16:32Z |
| format | Journal Article |
| id | curtin-20.500.11937-7500 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:16:32Z |
| publishDate | 2007 |
| publisher | Pergamon |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-75002018-09-25T00:56:11Z Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study Blanchard, M. Alfredsson, M. Brodholt, J. Wright, Kathleen Catlow, R. 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. 2007 Journal Article http://hdl.handle.net/20.500.11937/7500 10.1016/j.gca.2006.09.021 Pergamon fulltext |
| spellingShingle | Blanchard, M. Alfredsson, M. Brodholt, J. Wright, Kathleen Catlow, R. Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study |
| title | Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study |
| title_full | Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study |
| title_fullStr | Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study |
| title_full_unstemmed | Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study |
| title_short | Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study |
| title_sort | arsenic incorporation into fes2 pyrite and its influence on dissolution: a dft study |
| url | http://hdl.handle.net/20.500.11937/7500 |