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Cellulose based pH-sensitive hydrogel for highly efficient dye removal in water treatment: kinetic, thermodynamic, theoretical and computational studies

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Abstract

In this paper, a new green pH-sensitive EDTA crosslinked HEC (cellulose-based hydrogel (swelling rate ~ 1005%)) adsorbent was successfully elaborated. The synthesis of HEC-EDTA at the high advanced crosslinking degree (up to 92%), was carried out using DAEDT and DMAP as acyl transfer agent, where the lamellar morphology (2D-microstructure) was highly suggested based on the average functionality of the reaction system. The crosslinking degree was confirmed using structural analyzes (FTIR and 13C CP/MAS-NMR) and elemental profile analysis. The new EDTA crosslinked HEC demonstrated a high uptake capacity (~ 2000 mg g−1) to aquatic micropollutants, especially methylene blue as cationic dyes model. The kinetic study showed that the adsorption process was well described by the pseudo-second-order kinetic, while the thermodynamic parameters exhibited a negative effect of temperature indicating a physical adsorption process. In addition, the adsorption capacity was studied varying to the experimental conditions (pH, contact time, concentration, etc.), and the Freundlich model revealed a strong correlation to the experimental data indicating an energetic heterogeneity of the surface active sites. Furthermore, using COMPASS II, the molecular dynamics (MD) simulations were conducted to optimize the chemical system, where the results showed the predominance of non-covalent molecular adsorbent-adsorbate interactions, which governs cluster design and configurations.

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Acknowledgements

We thank greatly the anonymous reviewers for their careful review and valuable suggestions on the manuscript. The authors are thankful to the Head of Oujda's chemistry department, Prof. Abdelmonaem TALHAOUI, for providing all the facilities and subsidies necessary to carry out the research work of this article. Our warm thanks are addressed to Prof. Gharibi EL KHADIR, Director of the Solid Mineral Solid Chemistry Laboratory – Oujda, for his sincere and persistent contributions and devoted cooperation.

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Authors and Affiliations

  1. Laboratory of Molecular Chemistry, Materials and Environment (LMCME), Department of Chemistry, Faculty Multidisciplinary Nador, Mohamed 1St University, P. B. 300, 62700, Nador, Morocco

    Loubna Jabir, Hayat El-Hammi, Issam Jilal, Mohamed Abou-Salama & Soufian El Barkany

  2. Applied Chemistry Unit, Sciences and Technologies Faculty, Abdelmalek Essaadi University, 32 003, Al Hoceima, Morocco

    Nor Mohammed & Hassan Amhamdi

  3. Laboratory Applied Chemistry and Environmental (LCAE-URAC18), Faculty of Sciences of Oujda, Mohamed1stUniversity, 60000, Oujda, Morocco

    Abderrahmane El Idrissi

  4. LIMOME Laboratory, Faculty of Sciences Dhar El Mehraz, Sidi Mohamed Ben Abdellah University, Dhar El Mehraz B.P. 1796 Atlas, 30000, Fes, Morocco

    Youssef El Ouardi

  5. Laboratory of Separation Technology, Lappeenranta University of Technology, P.O. Box 20, 53851, Lappeenranta, Finland

    Youssef El Ouardi & Katri Laatikainen

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  1. Loubna Jabir
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  2. Hayat El-Hammi
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  3. Nor Mohammed
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Jabir, L., El-Hammi, H., Mohammed, N. et al. Cellulose based pH-sensitive hydrogel for highly efficient dye removal in water treatment: kinetic, thermodynamic, theoretical and computational studies. Cellulose 29, 4539–4564 (2022). https://doi.org/10.1007/s10570-022-04564-z

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