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Surface structure of organoclays as examined by X-ray photoelectron spectroscopy and molecular dynamics simulations

Published online by Cambridge University Press:  02 January 2018

B. Schampera ,
R. Solc ,
S.K. Woche ,
R. Mikutta ,
S. Dultz ,
G. Guggenberger  and
D. Tunega
B. Schampera*
Affiliation:
Institute of Soil Science, Leibniz Universität Hannover, Herrenhäuser Straße 2, D-30419 Hannover, Germany
R. Solc
Affiliation:
Institute for Soil Research, University of Natural Resources and Life Sciences Vienna, Peter Jordan-Straße 82, A–1190, Austria
S.K. Woche
Affiliation:
Institute of Soil Science, Leibniz Universität Hannover, Herrenhäuser Straße 2, D-30419 Hannover, Germany
R. Mikutta
Affiliation:
Institute of Soil Science, Leibniz Universität Hannover, Herrenhäuser Straße 2, D-30419 Hannover, Germany
S. Dultz
Affiliation:
Institute of Soil Science, Leibniz Universität Hannover, Herrenhäuser Straße 2, D-30419 Hannover, Germany
G. Guggenberger
Affiliation:
Institute of Soil Science, Leibniz Universität Hannover, Herrenhäuser Straße 2, D-30419 Hannover, Germany
D. Tunega
Affiliation:
Institute for Soil Research, University of Natural Resources and Life Sciences Vienna, Peter Jordan-Straße 82, A–1190, Austria
*
*E-mail: schampera@ifbk.uni-hannover.de
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Abstract

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Organoclays are sorbent materials prepared from clays by exchanging inorganic with organic cations. Their properties depend on the loading and conformational structure of the organic cations, but little information is available about the surface structures of organoclays. In this work, X-ray photoelectron spectroscopy (XPS) and classical molecular dynamics (MD) simulations are combined to characterize the external interface of an organoclay prepared from hexadecylpyridinium (HDPy+) and bentonite. The XPS survey spectra show well the varying elemental composition of the surface with increasing amount of surfactant, showing a decreasing contribution of clay-derived elements with increasing organic coverage. The high-resolution C 1s XPS spectra depict sensitively the surface arrangement of the surfactant. In combination with MD simulations, the results implied a monolayer coating for low surfactant coverage and a disordered bilayer arrangement at high surfactant uptakes. Molecular dynamics simulations showed that for very high cation uptake a quasi-paraffin-like configuration is also possible. The combination of experimental and modelling methods yielded congruent information on the molecular-scale arrangement of organic cations at the organoclay surfaces and the controlling mechanisms.

Keywords

organoclaysurface arrangementXPSmolecular dynamics
Type
Research Article
Information
Clay Minerals , Volume 50 , Issue 3 , August 2015 , pp. 353 - 367
Creative Commons
Creative Common License - CCCreative Common License - BY
Copyright © The Mineralogical Society of Great Britain and Ireland 2015 This is an Open Access article, distributed under the terms of the Creative Commons Attribution license. (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted re-use, distribution, and reproduction in any medium, provided the original work is properly cited.
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 2015

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