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

ABSTRACT: First-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 ?-point, while it is at V ? ? 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+).

SUBMITTER: Ferreira CR 

PROVIDER: S-EPMC6740045 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature

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

Ferreira Camila R CR   Pulcinelli Sandra H SH   Scolfaro Luisa L   Borges Pablo D PD  

ACS omega 20190827 11

First-principles calculations done via density functional theory were used to study the structural and electronic properties of sodium montmorillonite clay (Mt-Na<sup>+</sup>) of general formula M <i><sub>x</sub></i> Al<sub>3</sub>Si<sub>8</sub>O<sub>24</sub>H<sub>4</sub>Na·<i>n</i>H<sub>2</sub>O (M <i><sub>x</sub></i> : 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<sup>+</sup> sy  ...[more]

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