Structural and Electronic Properties of Iron-Doped Sodium Montmorillonite Clays: A First-Principles DFT Study

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.contributorTexas State University-
Autor(es): dc.contributorUniversidade Federal de Viçosa (UFV)-
Autor(es): dc.creatorFerreira, Camila R. [UNESP]-
Autor(es): dc.creatorPulcinelli, Sandra H. [UNESP]-
Autor(es): dc.creatorScolfaro, Luisa-
Autor(es): dc.creatorBorges, Pablo D.-
Data de aceite: dc.date.accessioned2022-02-22T00:32:51Z-
Data de disponibilização: dc.date.available2022-02-22T00:32:51Z-
Data de envio: dc.date.issued2020-12-11-
Data de envio: dc.date.issued2020-12-11-
Data de envio: dc.date.issued2019-01-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1021/acsomega.9b00685-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/201192-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/201192-
Descrição: dc.descriptionFirst-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 MxAl3Si8O24H4Na·nH2O (Mx: 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 G-point, while it is at V → G 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+). ©-
Descrição: dc.descriptionInstituto de Química Universidade Estadual Paulista (IQ/UNESP)-
Descrição: dc.descriptionDepartment of Physics Texas State University-
Descrição: dc.descriptionInstituto de Ciências Exatas e Tecnológicas Universidade Federal de Viçosa-
Descrição: dc.descriptionInstituto de Química Universidade Estadual Paulista (IQ/UNESP)-
Idioma: dc.languageen-
Relação: dc.relationACS Omega-
???dc.source???: dc.sourceScopus-
Título: dc.titleStructural and Electronic Properties of Iron-Doped Sodium Montmorillonite Clays: A First-Principles DFT Study-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

Não existem arquivos associados a este item.