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DFT Study of the Adsorption of Glycine in the Interlayer Space of Montmorillonite

Abstract

The adsorption properties of clay minerals have been widely studied in several technology areas, due to their versatility, absorption capacity and catalytic properties. The interaction of aminoacids with clay surfaces can be interesting for its role in prebiotic scenarios. Different degrees of hydration and the adsorption of the glycine molecule and glycinium cation in the interlayer space of montmorillonite were investigated by means of calculations based on the Density Functional Theory (DFT). Our calculations show that the cation exchange of K+ by glycinium in the interlayer of hydrated K-montmorillonite is highly possible and exothermic. This supports previous experimental results by explaining the possible adsorption of glycine as a molecule and cation. Glycine is adsorbed as a zwitterionic form in the interlayer without being solvated with water. Besides, glycine plus glycinium are highly exothermically adsorbed in the interlayer. The interlayer spacings at different conditions were in agreement with experimental values. Hydrogen bonds and electrostatic interactions between molecules and surface atoms are responsible of this exothermicity. The IR spectroscopy was calculated and compared with experimental results observing interesting frequency shifts depending on the intermolecular interactions in the interlayer space of montmorillonite.

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Publication details

The article was received on 10 Apr 2017, accepted on 17 May 2017 and first published on 17 May 2017


Article type: Paper
DOI: 10.1039/C7CP02300F
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    DFT Study of the Adsorption of Glycine in the Interlayer Space of Montmorillonite

    E. Escamilla-Roa, F. J. Huertas, A. Hernández-Laguna and C. I. Sainz-Diaz, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02300F

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