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Indigo adsorption on a silicate surface: a theoretical density functional study

Journal of Molecular Modeling volume 20, Article number: 2318 (2014) Cite this article

Abstract

The applicability of naturally available low-cost and eco-friendly adsorbent materials for the removal of hazardous dyes from aqueous waste is of increasing environmental interest. Among the adsorption treatments available, clays seem to be economically attractive due to their abundance and adsorption capabilities. Indeed, many ancient coloring materials utilized clays mixed with natural dyes (e.g., indigo in Maya Blue). In this work, we performed a quantum-mechanical theoretical study of the adsorption of the indigo molecule onto the (001) surface of a phyllosilicate. Different methods and approaches were applied and compared. We found that the presence of a tetrahedral charge and a sodium counterion significantly increased the adsorption energy of the indigo molecule. The vibrational spectrum of the dye–surface system was also studied, and some interesting shifts in the frequencies of the main vibrational modes of indigo due to its interaction with the surface of the clay mineral were identified.

Indigo molecule adsorbed on a silicate surface

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Acknowledgments

We gratefully acknowledge the LSVP (Laboratorio de Supercómputo y Visualización en Paralelo) at Universidad Autónoma Metropolitana-Iztapalapa for computer time. This work is a result of the FONCICYT Mexico-EU “RMAYS” network (project no. 94666), and received financial support from CONACYT project 153663 CB-2010-01.

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Affiliations

  1. Departamento de Sistemas Biológicos, Universidad Autónoma Metropolitana-Xochimilco, México, México

    Cristina Iuga

  2. Instituto Andaluz de Ciencias de la Tierra, CSIC-Universidad de Granada, Granada, Spain

    C. Ignacio Sainz-Díaz

  3. Departamento de Ciencias Básicas, Universidad Autónoma Metropolitana-Azcapotzalco, México, México

    Elba Ortíz

  4. Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, México, México

    Annik Vivier-Bunge

Authors
  1. Cristina Iuga
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  2. C. Ignacio Sainz-Díaz
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  3. Elba Ortíz
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  4. Annik Vivier-Bunge
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Corresponding author

Correspondence to Cristina Iuga.

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This paper belongs to Topical Collection QUITEL 2013.

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Iuga, C., Sainz-Díaz, C.I., Ortíz, E. et al. Indigo adsorption on a silicate surface: a theoretical density functional study. J Mol Model 20, 2318 (2014). https://doi.org/10.1007/s00894-014-2318-1

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  • DOI: https://doi.org/10.1007/s00894-014-2318-1

Keywords

  • Indigo
  • Silicate surface
  • Adsorption
  • Vibrational spectroscopy
  • Theoretical study