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Stability of the Hydronium Cation in the Structure of Illite

Published online by Cambridge University Press:  01 January 2024

Elizabeth Escamilla-Roa ,
Fernando Nieto  and
C. Ignacio Sainz-Díaz
Elizabeth Escamilla-Roa
Affiliation:
Instituto Andaluz de Ciencias de la Tierra (CSIC-University of Granada), Av. de las Palmeras 4, 18100, Armilla, Granada, Spain
Fernando Nieto
Affiliation:
Instituto Andaluz de Ciencias de la Tierra (CSIC-University of Granada), Av. de las Palmeras 4, 18100, Armilla, Granada, Spain Departamento de Mineralogía y Petrología, Universidad de Granada, Avenida Fuentenueva, 18002, Granada, Spain
C. Ignacio Sainz-Díaz*
Affiliation:
Instituto Andaluz de Ciencias de la Tierra (CSIC-University of Granada), Av. de las Palmeras 4, 18100, Armilla, Granada, Spain
*
*E-mail address of corresponding author: [email protected]
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Abstract

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Some aspects of the crystal structure of illite are not understood properly yet, in spite of its abundance and significance as a component of soils, sediments, and low-grade metamorphic rocks. The present study aimed to explore the role of hydronium cations in the interlayer space of illite in a theoreticalexperimental approach in order to clarify previous controversial reports. The infrared spectroscopy of this mineral has been studied experimentally and by means of atomistic calculations at the quantum mechanical level. The tetrahedral charge is critical for the stability of the hydronium cations, the presence of which has probably been underestimated in previous studies. In the present study, computational studies have shown that the hydronium cations in aqueous solutions are likely to be intercalated in the interlayer space of illite, exchanging for K cations. During the drying process these cations are stabilized by hydrogen bonds in the interlayer space of illite.

Keywords

DFTHydrogen BondHydroniumIlliteIR spectroscopyPhyllosilicate
Type
Article
Information
Clays and Clay Minerals , Volume 64 , Issue 4 , August 2016 , pp. 413 - 424
Copyright
Copyright © The Clay Minerals Society 2016

Footnotes

This paper is published as part of a special issue on the subject of ‘Computational Molecular Modeling’. Some of the papers were presented during the 2015 Clay Minerals Society-Euroclay Conference held in Edinburgh, UK.

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