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Density functional theory study of the stability of the tetrabutylphosphonium and tetrabutylammonium montmorillonites

Published online by Cambridge University Press:  29 March 2019

Eva Scholtzová  and
Daniel Tunega
Eva Scholtzová*
Affiliation:
Institute of Inorganic Chemistry of the Slovak Academy of Sciences, Dúbravská cesta 9, 845 36 Bratislava, Slovakia
Daniel Tunega
Affiliation:
Universität für Bodenkultur, Institut für Bodenforschung, Peter-Jordan-Strasse 82, Wien A-1190, Austria
*
*E-mail: eva.scholtzova@savba.sk
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Abstract

The stability of organoclays prepared from smectites and organic cations depends on the type of used cation, among other factors. This study provides a prediction of the structure, stability and dynamic properties of organoclays based on montmorillonite (Mt) intercalated with two types of organic cations – tetrabutylammonium (TBA) and tetrabutylphosphonium (TBP) – using first-principle density functional theory. The results obtained from simulations were also used in the interpretation of the experimental infrared spectrum of the TBP-Mt organoclay. Analysis of interatomic distances showed that weak C–O···H hydrogen bonds were important in the stabilization of both TBA- and TBP-Mt models, with slightly stronger hydrogen bonds for the TBP cation. Calculated intercalation and adsorption reaction energies (ΔEint//ΔEads*/ΔEads**) confirmed that TBP-Mt structures (–72.4//–32.8/–53.8 kJ/mol) were considerably more stable than TBA-Mt structures (–56.7//–22.6/–37.4 kJ/mol). The stronger interactions of the alkyl chains of the TBP cation with Mt basal surfaces in comparison to those of the TBA cation were also correlated with the positions of the calculated bands of the C–H stretching vibrations.

Keywords

DFTmolecular dynamicmontmorillonitetetrabutylphosphoniumtetrabutylammoniumstability
Type
Article
Information
Clay Minerals , Volume 54 , Issue 1 , March 2019 , pp. 41 - 48
Copyright
Copyright © Mineralogical Society of Great Britain and Ireland 2019 

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Footnotes

Guest Associate Editor: Hendrik Heinz

This paper was originally presented during the session: ‘OM-05. Computational modelling of clay minerals and related materials’ of the International Clay Conference 2017.

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