Adsorption Studies of Molecules on the Halloysite Surfaces: A Computational and Experimental Investigation

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Abstract

We report the results of joint computational and experimental investigations on the adsorption capability of halloysite toward a set of common molecules (water, alcohols, halides, and carboxylic acids). The halloysite system has been modelized by means of a cluster approach choosing a portion of a spiral nanotube; it has a slight curvature, with a convex aluminic layer. The adsorption geometries are described in terms of hydrogen bond network structures; calculated interaction energies invariably indicate that the inner aluminic surface is the place for preferential adsorption of polar molecules. The presence of substitutional defects on the outer or inner surface of the halloysite model causes sometimes slight variations in the adsorption properties. The calculated adsorption energy values confirm that the carboxylic group interacts with the substrate much more strongly than the alcoholic group, which in turn interacts stronger than the halides, a trend that is in agreement with the results obtained by means of thermogravimetric analysis on vapor phase adsorption.
Lingua originaleEnglish
pagine (da-a)2951-2958
Numero di pagine8
RivistaJOURNAL OF PHYSICAL CHEMISTRY. C
Volume121
Stato di pubblicazionePublished - 2017

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Adsorption
Molecules
adsorption
molecules
acids
halides
Carboxylic Acids
Carboxylic acids
carboxylic acids
Nanotubes
Thermogravimetric analysis
clay
nanotubes
Hydrogen bonds
alcohols
Alcohols
Vapors
curvature
vapor phases
hydrogen bonds

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cita questo

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title = "Adsorption Studies of Molecules on the Halloysite Surfaces: A Computational and Experimental Investigation",
abstract = "We report the results of joint computational and experimental investigations on the adsorption capability of halloysite toward a set of common molecules (water, alcohols, halides, and carboxylic acids). The halloysite system has been modelized by means of a cluster approach choosing a portion of a spiral nanotube; it has a slight curvature, with a convex aluminic layer. The adsorption geometries are described in terms of hydrogen bond network structures; calculated interaction energies invariably indicate that the inner aluminic surface is the place for preferential adsorption of polar molecules. The presence of substitutional defects on the outer or inner surface of the halloysite model causes sometimes slight variations in the adsorption properties. The calculated adsorption energy values confirm that the carboxylic group interacts with the substrate much more strongly than the alcoholic group, which in turn interacts stronger than the halides, a trend that is in agreement with the results obtained by means of thermogravimetric analysis on vapor phase adsorption.",
author = "Francesco Ferrante and Giuseppe Cavallaro and Giuseppe Lazzara and Nerina Armata",
year = "2017",
language = "English",
volume = "121",
pages = "2951--2958",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",

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TY - JOUR

T1 - Adsorption Studies of Molecules on the Halloysite Surfaces: A Computational and Experimental Investigation

AU - Ferrante, Francesco

AU - Cavallaro, Giuseppe

AU - Lazzara, Giuseppe

AU - Armata, Nerina

PY - 2017

Y1 - 2017

N2 - We report the results of joint computational and experimental investigations on the adsorption capability of halloysite toward a set of common molecules (water, alcohols, halides, and carboxylic acids). The halloysite system has been modelized by means of a cluster approach choosing a portion of a spiral nanotube; it has a slight curvature, with a convex aluminic layer. The adsorption geometries are described in terms of hydrogen bond network structures; calculated interaction energies invariably indicate that the inner aluminic surface is the place for preferential adsorption of polar molecules. The presence of substitutional defects on the outer or inner surface of the halloysite model causes sometimes slight variations in the adsorption properties. The calculated adsorption energy values confirm that the carboxylic group interacts with the substrate much more strongly than the alcoholic group, which in turn interacts stronger than the halides, a trend that is in agreement with the results obtained by means of thermogravimetric analysis on vapor phase adsorption.

AB - We report the results of joint computational and experimental investigations on the adsorption capability of halloysite toward a set of common molecules (water, alcohols, halides, and carboxylic acids). The halloysite system has been modelized by means of a cluster approach choosing a portion of a spiral nanotube; it has a slight curvature, with a convex aluminic layer. The adsorption geometries are described in terms of hydrogen bond network structures; calculated interaction energies invariably indicate that the inner aluminic surface is the place for preferential adsorption of polar molecules. The presence of substitutional defects on the outer or inner surface of the halloysite model causes sometimes slight variations in the adsorption properties. The calculated adsorption energy values confirm that the carboxylic group interacts with the substrate much more strongly than the alcoholic group, which in turn interacts stronger than the halides, a trend that is in agreement with the results obtained by means of thermogravimetric analysis on vapor phase adsorption.

UR - http://hdl.handle.net/10447/241744

UR - http://pubs.acs.org/journal/jpccck

M3 - Article

VL - 121

SP - 2951

EP - 2958

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

ER -