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dc.contributor.authorFerreira, Camila R. ( )
dc.contributor.authorPulcinelli, Sandra H. ( Orcid Icon https://orcid.org/0000-0003-0783-7463 )
dc.contributor.authorScolfaro, Luisa M. ( )
dc.contributor.authorBorges, Pablo D. ( )
dc.date.accessioned2019-10-01T16:34:12Z
dc.date.available2019-10-01T16:34:12Z
dc.date.issued2019-08
dc.identifier.citationFerreira, C. R., Pulcinelli, S. H., Scolfaro, L., & Borges, P. D. (2019). Structural and electronic properties of iron-doped sodium montmorillonite clays: A first-principles DFT study. ACS Omega, 4(11), pp. 14369–14377.en_US
dc.identifier.urihttps://digital.library.txstate.edu/handle/10877/8655
dc.description.abstractFirst-principles calculations done via density functional theory were used to study the structural and electronic properties of sodium montmorillonite clay (Mt-Na+) of general formula M x Al3Si8O24H4Na·nH2O (M x : Mg or Fe). The final position of the interlamellar sodium atom is found to be close to the oxygen atoms located on the upper surface of silica. Following Fe-Mt-Na+ system relaxation, with subsequent analysis of magnetic moment and magnetic states, the electroneutrality of the system established that both Fe2+ and Fe3+ oxidation states are possible to occur. The Mg2+-Mt-Na+ material shows a band gap energy greater than that of Fe2+-Mt-Na+ when iron is in the octahedral site. It is found that the valence-band maximum and the conduction-band minimum of iron-doped montmorillonite are both at the Γ-point, while it is at V → Γ for magnesium-doped montmorillonite. The calculated band gap from hybrid functional (HSE06) of Fe2+-Mt-Na+ is equal to 4.3 eV, exhibiting good agreement with experimental results obtained from ultraviolet-visible spectroscopy of the natural Mt-Na+ (Cloisite-Na+).en_US
dc.formatText
dc.format.extent9 pages
dc.format.medium1 file (.pdf)
dc.language.isoen_USen_US
dc.publisherAmerican Chemical Society
dc.sourceACS Omega, 2019, Vol. 4, No. 11, pp. 14369–14377.
dc.subjectDensity functional theory
dc.subjectSodium montmorillonite clay
dc.titleStructural and Electronic Properties of Iron-Doped Sodium Montmorillonite Clays: A First-Principles DFT Studyen_US
txstate.documenttypeArticle
dc.identifier.doihttps://doi.org/10.1021/acsomega.9b00685
dc.rights.licenseThis is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
txstate.departmentPhysics


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