dc.creator | Sánchez Coronilla, Antonio | es |
dc.creator | Martín Fernández, Elisa Isabel | es |
dc.creator | Fernández de Córdova Martín, Francisco José | es |
dc.creator | Santos, Francisco Javier | es |
dc.creator | Hidalgo Toledo, José | es |
dc.date.accessioned | 2021-06-25T15:38:37Z | |
dc.date.available | 2021-06-25T15:38:37Z | |
dc.date.issued | 2019 | |
dc.identifier.citation | Sánchez Coronilla, A., Martín Fernández, E.I., Fernández de Córdova Martín, F.J., Santos, F.J. y Hidalgo Toledo, J. (2019). A Theoretical Study on the Inclusion of Fe, Cu, and Zn in Illite Clays. Journal of Nanomaterials, 2019, 4546350. | |
dc.identifier.issn | 1687-4110 (impreso) | es |
dc.identifier.issn | 1687-4129 (electrónico) | es |
dc.identifier.uri | https://hdl.handle.net/11441/114864 | |
dc.description.abstract | The inclusion of Fe, Cu, and Zn in (1, 0, 0), (0, 0.5, 0), and (0.5, 0.5, 0.5) sites of an illite with the KAl2Si4O12H2 structure has been
studied. For the inclusion of the metals, their common oxidation states were chosen, that is, 0, +2, +3 and 0, +1, +2, for Fe and Cu,
respectively, while 0 and +2 for Zn. Periodic DFT calculations were performed to know the most favourable site of incorporation of
the ions. Energetically the most favourable site for the inclusion corresponds to the (1, 0, 0) coordinate for all the ions independently
of their oxidation state. However, the highest oxidation state of the metals (Fe3+, Cu2+, and Zn2+) was the most favoured for being
incorporated into the illite structure and was the selected ion for the discussion. In those structures, metal oxygen interaction plays
an important role in stabilizing the systems. Structural and energetic results indicate that illite presents good adsorption
characteristic of those Fe3+, Cu2+, and Zn2+ in the (1, 0, 0) site. Thus, those ions may be available for plants for its extraction by
phytoextraction techniques and the consequent soil regeneration. The inclusion of a second metallic ion revealed the most
favourable inclusion corresponding to the inclusion of Fe3+ ion. The inclusion of this ion modifies the coordination sphere
around the first metal being available for subsequent extraction by phytoremediation or other techniques for clean-up of the soil
and its regeneration. | es |
dc.format | application/pdf | es |
dc.format.extent | 15 p. | es |
dc.language.iso | eng | es |
dc.publisher | Hindawi | es |
dc.relation.ispartof | Journal of Nanomaterials, 2019, 4546350. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | A Theoretical Study on the Inclusion of Fe, Cu, and Zn in Illite Clays | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Ingeniería Química | es |
dc.relation.publisherversion | https://doi.org/10.1155/2019/4546350 | es |
dc.identifier.doi | 10.1155/2019/4546350 | es |
dc.journaltitle | Journal of Nanomaterials | es |
dc.publication.volumen | 2019 | es |
dc.publication.initialPage | 4546350 | |