Synthesis and Characterization of Functionalized Nanosilica for Zinc Ion Mitigation; Experimental and Computational Investigations
| Autor: | Saira Bibi, Nafeesah Yaqub, Adnan Ali Khan, Mona A. Almutairi, W. Aslam Farooq, Aslam Khan, Bushra Adalat, Muhammad Atif, Rashid Ahmad, Zarshad Ali |
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| Rok vydání: | 2020 |
| Předmět: |
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Molecular Langmuir Pharmaceutical Science chemistry.chemical_element Chemistry Techniques Synthetic Zinc Article Analytical Chemistry Ion lcsh:QD241-441 Structure-Activity Relationship DFT analysis Adsorption lcsh:Organic chemistry Drug Discovery Freundlich equation Physical and Theoretical Chemistry Density Functional Theory Ions Aqueous solution Ion exchange adsorption models Chemistry zinc adsorption Organic Chemistry Models Theoretical Silicon Dioxide radiotracer functionalized silica Chemistry (miscellaneous) Thermogravimetry Nanoparticles Molecular Medicine surface modification Algorithms Nuclear chemistry BET theory |
| Zdroj: | Molecules Molecules, Vol 25, Iss 5534, p 5534 (2020) |
| ISSN: | 1420-3049 |
| DOI: | 10.3390/molecules25235534 |
| Popis: | Zinc is an essential trace metal and its concentration above 4ppm reduces the aesthetic value of water. This study explores the possibility of using functionalized nanohybrids as Zn(II) ion scavengers from aqueous solution. Functionalized nanohybrids were synthesized by the attachment of thiosemicarbazide to silica. The material was characterized by TGA, SEM, FTIR, EDX, and BET analysis, which revealed ligand bonding to silica. The functionalized silica was employed as Zn(II) ion extractant in batch experiments and removed about 94.5% of the Zn(II) ions at pH 7, near zero point charge (6.5) in 30 min. Kinetics investigations revealed that zinc adsorption follows an intra particle diffusion mechanism and first-order kinetics (K = 0.1020 min−1). The data were fitted to Freundlich, Dubinin–Radushkevich, and Langmuir models and useful ion exchange parameters were determined. The impact of co-existing ions on Zn(II) ion sequestration was also studied and it was found that the adsorbent can be used for selective removal of zinc with various ions in the matrix. Quantum mechanical investigations revealed that the Zn(II) ion adsorption on ZnBS1 is more favorable, having higher binding energy (BE) (−178.1 kcal/mol) and ∆H (−169.8), and making tridentate complex with the N and S sites of the chelating ligand. The negative ∆G and BE values suggest highly spontaneous Zn(II) adsorption on the modified silica even at low temperatures. |
| Databáze: | OpenAIRE |
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