Synthesis, Characterization of Fe3O4@SiO2@APTS-OCS as Adsorbent for Hg2+, Dye and Drug Adsorption: Theorical Calculations

• Published in: Journal of inorganic and organometallic polymers and materials 2024-04, Vol.34 (4), p.1572-1588
• Main Authors: Moharramnejad, Mojtaba, Malekshah, Rahime Eshaghi, Mojab, Seyyed Mohammadreza, Shahi, Mehrnaz, Gharanli, Sajjad, Mirbagheri, Seyyede Sara, Mirtamizdoust, Babak, Mohammadkhani, Maliheh
• Format: Article
• Language: English
• Subjects: Adsorbents; Adsorption; Aqueous solutions; Chemistry; Chemistry and Materials Science; Chitosan; Chlorides; Contaminants; Dyes; Equilibrium conditions; Hydrogen bonds; Inorganic Chemistry; Iron oxides; Mathematical analysis; Mercury (metal); Mercury compounds; Molecular dynamics; Nanocomposites; Nanoparticles; Organic Chemistry; Polymer Sciences; Silicon dioxide
• ISSN: 1574-1443; 1574-1451
• DOI: 10.1007/s10904-023-02894-4

In this work, a novel organic–inorganic hybrid-based Fe 3 O 4  nanoparticles was developed to remove metal ion and organic contaminants from aqueous solutions with the most serious environmental problems. In order to remove pollutants including Mercury(II) chloride (HgCl 2 ), Alpha lipoid acid (ALA), Methyl orange (MO) , Fe 3 O 4 @SiO 2 @APTS functionalized oxidized chitosan (Fe 3 O 4 @SiO 2 @APTS-OCS) was synthesized, and these composites were characterized by FT-IR, XRD, FE-SEM, VSM and BET techniques. In addition, a simple and fast multi-stage heating method was provided to produce mercury chloride under a closed laboratory system. The purification of mercury (II) chloride showed > 99.99%. Then, Hg 2+ , ALA and MO removal can be carried out by Fe 3 O 4 @SiO 2 @APTS-OCS with the optimum equilibrium conditions. The adsorbent catalyst dosage Fe 3 O 4 @SiO 2 @APTS-OCS was obtained 0.35 g/L. The initial concentration parameter for Hg 2+ , ALA and MO removal was calculated 30 mg/L. In addition, optimum initial pH value for Hg 2+ , ALA and MO removal was obtained 11, 1 and 1, respectively. After six consecutive cycles, Hg 2+ , ALA and MO adsorption by nano-composite were decreased from 89.0 to 78.0%, 85.0 to 76.0%, and 92 to 79, respectively. The quantum and molecular dynamic calculations were studied to obtain optimization of structures and removal of Hg 2+ , ALA and MO by Fe 3 O 4 @SiO 2 @APTS-OCS in Materials Studio 2017 software. Based on the negative adsorption energy (ΔE ads ) of Hg 2+ , ALA and MO on nanoparticles, the simulation system was the stability and placed spontaneously in parallel above Fe 3 O 4 @SiO 2 @APTS-OCS by forming hydrogen bonds and van der Waals.