Synthesis and Characterization of Functionalized Nanosilica for Zinc Ion Mitigation; Experimental and Computational Investigations
Abstract
:1. Introduction
2. Materials and Methods
2.1. Chemical and Methods
2.2. Characterization Techniques
2.3. Procedure of Zn(II) Adsorption
2.4. Synthesis of Grafted Silica
2.5. DFT Simulations
3. Results and Discussion
3.1. Adsorbent Characterization
3.2. Zn(II) Adsorption on Functionalized Silica
3.3. Zn(II) Adsorption in the Presence of Other Ions and Sorbent Regeneration
3.4. DFT-Based Thermodynamic Studies
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Sample Availability: Samples of the compounds are available from the authors. |
Specie | Bond Lengths (Å) | |||||
C=S | Zn—O | 4N—Zn | 6N—Zn | 10S—Zn | 4N…HO | |
FG | 1.67 | |||||
FG-Zn-1 | 1.71 | 2.23 | 2.44 | 2.50 | ||
FG-Zn-2 | 1.72 | 2.42 | 2.40 | 1.7 | ||
FG-Zn-3 | 2.20 | |||||
[Zn(H2O)6]2+ | 2.14 | |||||
Specie | Bond Angles (°) | |||||
5C—4N—Zn | 4N—Zn—6N | 6N—Zn—10S | 8C—10S—Zn | 5C—4N—Zn | ||
FG-Zn-1 | 96.74 | 61.72 | 77.46 | 101.58 | ||
FG-Zn-2 | 79.48 | 100.29 | ||||
FG-Zn-3 | 110.7 |
Complex | ||||||||
---|---|---|---|---|---|---|---|---|
Gas Phase | Solvent Phase | Gas Phase | Solvent Phase | Gas Phase | Solvent Phase | Gas Phase | Solvent Phase | |
Zn(H2O)6 | −396.3 | −80.91 | −394.37 | −78.91 | −362.61 | −69.43 | −218.23 | −65.31 |
ZnBS1 | −178.11 | −59.89 | −169.82 | −57.45 | −140.76 | −49.81 | −97.46 | −51.31 |
ZnBS2 | −175.84 | −58.90 | −168.35 | −54.71 | −140.84 | −45.72 | −92.25 | −49.10 |
ZnBS3 | −123.48 | −41.37 | −117.77 | −40.3 | −86.66 | −37.6 | −104.34 | −54.4 |
Isotherm Model | Constants | Values |
---|---|---|
Langmuir isotherm | Q (µmol g−1) | 20,000 |
b × 103 (L mol−1) | 3.8 | |
R2 | 0.99 | |
Freundlich isotherm | 1/n | 0.1627 |
Cm (mmol g−1) | 1.18 | |
R2 | 0.64 | |
D-R isotherm | β (KJ2 mol−2) | −0.0015 |
Xm (mmol g−1) | 27.20 | |
Es (KJ mol−1) | 18.25 | |
R2 | 0.97 |
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Ali, Z.; Ahmad, R.; Farooq, W.A.; Khan, A.; Khan, A.A.; Bibi, S.; Adalat, B.; Almutairi, M.A.; Yaqub, N.; Atif, M. Synthesis and Characterization of Functionalized Nanosilica for Zinc Ion Mitigation; Experimental and Computational Investigations. Molecules 2020, 25, 5534. https://doi.org/10.3390/molecules25235534
Ali Z, Ahmad R, Farooq WA, Khan A, Khan AA, Bibi S, Adalat B, Almutairi MA, Yaqub N, Atif M. Synthesis and Characterization of Functionalized Nanosilica for Zinc Ion Mitigation; Experimental and Computational Investigations. Molecules. 2020; 25(23):5534. https://doi.org/10.3390/molecules25235534
Chicago/Turabian StyleAli, Zarshad, Rashid Ahmad, W. Aslam Farooq, Aslam Khan, Adnan Ali Khan, Saira Bibi, Bushra Adalat, Mona A. Almutairi, Nafeesah Yaqub, and Muhammad Atif. 2020. "Synthesis and Characterization of Functionalized Nanosilica for Zinc Ion Mitigation; Experimental and Computational Investigations" Molecules 25, no. 23: 5534. https://doi.org/10.3390/molecules25235534