6533b829fe1ef96bd1289a8d
RESEARCH PRODUCT
Adsorption Studies of Molecules on the Halloysite Surfaces: A Computational and Experimental Investigation
Francesco FerranteGiuseppe LazzaraGiuseppe CavallaroNerina Armatasubject
NanotubeHalideSurfaces Coatings and Film02 engineering and technologyengineering.material010402 general chemistry01 natural sciencesHalloysiteCondensed Matter::Materials ScienceAdsorptionPhysics::Atomic and Molecular ClustersCluster (physics)Organic chemistryMoleculePhysics::Chemical PhysicsPhysical and Theoretical ChemistryChemistryHydrogen bondChemical polarityElectronic Optical and Magnetic Material021001 nanoscience & nanotechnology0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsGeneral EnergyEnergy (all)Chemical physicsengineering0210 nano-technologydescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-01-31 |