Efficient adsorption of ofloxacin in a novel nanocomposite formed by nano-hexagonal boron nitride fused with zeolite imidazolite skeleton-8: Experimental and molecular dynamics simulation studies
With the widespread application of antibiotics in the medical field, associated wastewater pollution has become a critical environmental issue, creating potential risks to ecosystems and public health. This study synthesized three novel nanocomposite materials, ZIF-8@h-BN-X, using an in-situ growth...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-01-01
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| Series: | Ecotoxicology and Environmental Safety |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S0147651324016129 |
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| author | Zefang Huang Yuankai Hong Yiqun Cui Huiying Guo Yan Long Jinshao Ye |
| author_facet | Zefang Huang Yuankai Hong Yiqun Cui Huiying Guo Yan Long Jinshao Ye |
| author_sort | Zefang Huang |
| collection | DOAJ |
| description | With the widespread application of antibiotics in the medical field, associated wastewater pollution has become a critical environmental issue, creating potential risks to ecosystems and public health. This study synthesized three novel nanocomposite materials, ZIF-8@h-BN-X, using an in-situ growth method by adjusting h-BN content. Compared to pure two-dimensional hexagonal boron nitride (h-BN), their adsorption capacities for ofloxacin (OFL) in solution were evaluated. Results showed that zeolitic imidazolate framework-8 (ZIF-8) attached and grew on the h-BN surface, altering surface functional groups and significantly enhancing the nanocomposite's adsorption effect on OFL. Adsorption capacity depended on the initial h-BN content, with lower X content resulting in more active sites and stronger adsorption capacity. Equilibrium adsorption capacities were 145.46, 124.91, and 58.16 mg·g−1 for X values of 29.82 %, 45.93 %, and 62.95 %, respectively. Molecular dynamics simulations revealed interaction energies of −109.13 kcal·mol−1 between ZIF-8@h-BN-X and OFL, compared to −84.78 kcal·mol−1 between pure h-BN and OFL, demonstrating the superior adsorption performance of ZIF-8@h-BN-X. OFL adsorption on ZIF-8@h-BN-X followed the Langmuir isotherm model and pseudo-second-order adsorption kinetics. Thermodynamic parameters indicated that the adsorption process of ZIF-8@h-BN-X was exothermic and spontaneous when compared to h-BN alone. This study highlights the significant potential of ZIF-8@h-BN-X in treating antibiotic-contaminated wastewater, while providing theoretical and practical insights for developing novel, efficient two-dimensional nanocomposite adsorbents. |
| format | Article |
| id | doaj-art-486b360957174e5b841748229eb1dc3b |
| institution | Kabale University |
| issn | 0147-6513 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Ecotoxicology and Environmental Safety |
| spelling | doaj-art-486b360957174e5b841748229eb1dc3b2025-02-12T05:29:33ZengElsevierEcotoxicology and Environmental Safety0147-65132025-01-01290117536Efficient adsorption of ofloxacin in a novel nanocomposite formed by nano-hexagonal boron nitride fused with zeolite imidazolite skeleton-8: Experimental and molecular dynamics simulation studiesZefang Huang0Yuankai Hong1Yiqun Cui2Huiying Guo3Yan Long4Jinshao Ye5School of Environment and Climate, Jinan University, Guangzhou 510630, ChinaSchool of Environment and Climate, Jinan University, Guangzhou 510630, ChinaSchool of Environment and Climate, Jinan University, Guangzhou 510630, ChinaThe First Affiliated Hospital, Jinan University, Guangzhou 510630, ChinaSchool of Environment and Climate, Jinan University, Guangzhou 510630, ChinaSchool of Environment and Climate, Jinan University, Guangzhou 510630, China; Corresponding author.With the widespread application of antibiotics in the medical field, associated wastewater pollution has become a critical environmental issue, creating potential risks to ecosystems and public health. This study synthesized three novel nanocomposite materials, ZIF-8@h-BN-X, using an in-situ growth method by adjusting h-BN content. Compared to pure two-dimensional hexagonal boron nitride (h-BN), their adsorption capacities for ofloxacin (OFL) in solution were evaluated. Results showed that zeolitic imidazolate framework-8 (ZIF-8) attached and grew on the h-BN surface, altering surface functional groups and significantly enhancing the nanocomposite's adsorption effect on OFL. Adsorption capacity depended on the initial h-BN content, with lower X content resulting in more active sites and stronger adsorption capacity. Equilibrium adsorption capacities were 145.46, 124.91, and 58.16 mg·g−1 for X values of 29.82 %, 45.93 %, and 62.95 %, respectively. Molecular dynamics simulations revealed interaction energies of −109.13 kcal·mol−1 between ZIF-8@h-BN-X and OFL, compared to −84.78 kcal·mol−1 between pure h-BN and OFL, demonstrating the superior adsorption performance of ZIF-8@h-BN-X. OFL adsorption on ZIF-8@h-BN-X followed the Langmuir isotherm model and pseudo-second-order adsorption kinetics. Thermodynamic parameters indicated that the adsorption process of ZIF-8@h-BN-X was exothermic and spontaneous when compared to h-BN alone. This study highlights the significant potential of ZIF-8@h-BN-X in treating antibiotic-contaminated wastewater, while providing theoretical and practical insights for developing novel, efficient two-dimensional nanocomposite adsorbents.http://www.sciencedirect.com/science/article/pii/S0147651324016129Nano hexagonal boron nitrideZIF-8ZIF-8@h-BNOfloxacinAdsorptionMolecular dynamics simulation |
| spellingShingle | Zefang Huang Yuankai Hong Yiqun Cui Huiying Guo Yan Long Jinshao Ye Efficient adsorption of ofloxacin in a novel nanocomposite formed by nano-hexagonal boron nitride fused with zeolite imidazolite skeleton-8: Experimental and molecular dynamics simulation studies Ecotoxicology and Environmental Safety Nano hexagonal boron nitride ZIF-8 ZIF-8@h-BN Ofloxacin Adsorption Molecular dynamics simulation |
| title | Efficient adsorption of ofloxacin in a novel nanocomposite formed by nano-hexagonal boron nitride fused with zeolite imidazolite skeleton-8: Experimental and molecular dynamics simulation studies |
| title_full | Efficient adsorption of ofloxacin in a novel nanocomposite formed by nano-hexagonal boron nitride fused with zeolite imidazolite skeleton-8: Experimental and molecular dynamics simulation studies |
| title_fullStr | Efficient adsorption of ofloxacin in a novel nanocomposite formed by nano-hexagonal boron nitride fused with zeolite imidazolite skeleton-8: Experimental and molecular dynamics simulation studies |
| title_full_unstemmed | Efficient adsorption of ofloxacin in a novel nanocomposite formed by nano-hexagonal boron nitride fused with zeolite imidazolite skeleton-8: Experimental and molecular dynamics simulation studies |
| title_short | Efficient adsorption of ofloxacin in a novel nanocomposite formed by nano-hexagonal boron nitride fused with zeolite imidazolite skeleton-8: Experimental and molecular dynamics simulation studies |
| title_sort | efficient adsorption of ofloxacin in a novel nanocomposite formed by nano hexagonal boron nitride fused with zeolite imidazolite skeleton 8 experimental and molecular dynamics simulation studies |
| topic | Nano hexagonal boron nitride ZIF-8 ZIF-8@h-BN Ofloxacin Adsorption Molecular dynamics simulation |
| url | http://www.sciencedirect.com/science/article/pii/S0147651324016129 |
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