Schiff-Based Modified Bentonite Clay Composites for Wastewater Treatment: Experimental and DFT-Based Analysis

Author:

Mutahir Sadaf12ORCID,Yaqoob Fakhira2,Khan Muhammad Asim12ORCID,Alsuhaibani Amnah Mohammed3ORCID,Abouzied Amr S.45ORCID,Refat Moamen S.6ORCID,Huwaimel Bader47ORCID

Affiliation:

1. School of Chemistry and Chemical Engineering, Linyi University, Linyi 276000, China

2. Department of Chemistry, University of Sialkot, Sialkot 51300, Pakistan

3. Department of Physical Sport Science, College of Education, Princess Nourah bint Abdulrahman University, Riyadh 11671, Saudi Arabia

4. Department of Pharmaceutical Chemistry, College of Pharmacy, University of Ha’il, Hail 81442, Saudi Arabia

5. Department of Pharmaceutical Chemistry, National Organization for Drug Control and Research (NODCAR), Giza 12553, Egypt

6. Department of Chemistry, College of Science, Taif University, Taif 21944, Saudi Arabia

7. Medical and Diagnostic Research Centre, University of Ha’il, Hail 55476, Saudi Arabia

Abstract

A new bentonite clay composite was synthesized by modifying bentonite clay and Schiff base (SB). The purpose of the composite was to eliminate methylene blue (MB) from wastewater. To characterize its efficacy, several spectroscopic techniques (UV-Visible spectroscopy, FTIR, SEM, and XRD) were used. The interactions between the adsorbent dose, pH, initial dye concentration, and contact duration were also tested to evaluate the adsorption capacity of the adsorbent. The results demonstrated that changes in the modification led to a considerable increase in adsorption capacity, with a maximum monolayer adsorption capacity of 258 mg/g being achieved at pH 11. Based on the batch experiments, molecular dynamics simulations, and DFT studies, the pseudo-second-order model described the sorption of MB on the bentonite clay composite the best. It was found that the adsorption of MB on the bentonite clay composite primarily followed a monolayer adsorption mechanism. Using the Langmuir isotherm model, the experimental results were consistent, indicating the monolayer adsorption mechanism. Finally, this study demonstrated that the bentonite-SB adsorbent had enormous promise for the elimination of methylene blue (MB) from wastewaters, as evidenced by the electron density mapping within the molecular electrostatic potential plot and the electrostatic potential graphing within the iso-surface plot.

Funder

Higher Education Commission (HEC), Pakistan

Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia

Publisher

MDPI AG

Subject

Inorganic Chemistry,Condensed Matter Physics,General Materials Science,General Chemical Engineering

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