Assessment of the potential and application of Be12O12 nanocage for removal of ciprofloxacin from water employing density functional theory
Abstract The modern world is facing the issue of emerging pollutants for its sustainable development. We report a detailed study on the abatement of ciprofloxacin (CIP) by Be12O12 nanocage. Five different geometries of Be12O12 nanocage with CIP i.e., Com-A, Com-B, Com-C, Com-D and Com-E are optimize...
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Nature Portfolio
2025-01-01
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| Online Access: | https://doi.org/10.1038/s41598-025-85155-3 |
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| author | Qaisar Ali Abdul Shakoor Gul Rehman Munir Ur Rehman Momin Khan Rashid Ahmad Iftikhar Ahmad Abdullah F. AlAsmari Fawaz Alasmari |
| author_facet | Qaisar Ali Abdul Shakoor Gul Rehman Munir Ur Rehman Momin Khan Rashid Ahmad Iftikhar Ahmad Abdullah F. AlAsmari Fawaz Alasmari |
| author_sort | Qaisar Ali |
| collection | DOAJ |
| description | Abstract The modern world is facing the issue of emerging pollutants for its sustainable development. We report a detailed study on the abatement of ciprofloxacin (CIP) by Be12O12 nanocage. Five different geometries of Be12O12 nanocage with CIP i.e., Com-A, Com-B, Com-C, Com-D and Com-E are optimized. All the complexes show chemisorption with the highest adsorption energies (E ads) of − 39.86 kcal/mol for Com-E followed by Com-A, Com-B, Com-C and Com-D without any structural change. The O and F atoms of ciprofloxacin (CIP) interacts strongly with the Be atoms of the nanocage respectively. Charge transfer from the nanocage to CIP reveals strong interaction in all the optimized complexes, with maximum charge transfer of -0.199 e for Com-E with the smallest bond lengths of 1.52 Å and 1.63 Å. The decrease in the bandgap of the optimized geometries witnesses increase in the sensing ability of the adsorbent and demonstrates strong interaction between the adsorbent and adsorbate supporting the adsorption energies. The positive values of Hb and ∇2ρb for all complexes reveals strong interaction of electrostatic nature between CIP and Be12O12 nature which is supported by different tools of DFT. The overall study suggests Be12O12 an efficient, reusable adsorbent for the purification of water from CIP and therefore Be12O12 can be used effectively to eliminate antibiotics from water. |
| format | Article |
| id | doaj-art-1557f3e08af44b7db746ad86328bda98 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Nature Portfolio |
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| series | Scientific Reports |
| spelling | doaj-art-1557f3e08af44b7db746ad86328bda982025-01-12T12:18:25ZengNature PortfolioScientific Reports2045-23222025-01-0115111310.1038/s41598-025-85155-3Assessment of the potential and application of Be12O12 nanocage for removal of ciprofloxacin from water employing density functional theoryQaisar Ali0Abdul Shakoor1Gul Rehman2Munir Ur Rehman3Momin Khan4Rashid Ahmad5Iftikhar Ahmad6Abdullah F. AlAsmari7Fawaz Alasmari8Department of Chemistry, Abdul Wali Khan University MardanDepartment of Chemistry, Abdul Wali Khan University MardanCentre for Computational Materials Science, University of MalakandHeilongjiang Provincial Key Laboratory of CO2 Resource Utilization and Energy Catalytic Materials, School of Material Science and Chemical Engineering, Harbin University of Science and TechnologyDepartment of Chemistry, Abdul Wali Khan University MardanCentre for Computational Materials Science, University of MalakandCentre for Computational Materials Science, University of MalakandDepartment of Pharmacology and Toxicology, College of Pharmacy, King Saud UniversityDepartment of Pharmacology and Toxicology, College of Pharmacy, King Saud UniversityAbstract The modern world is facing the issue of emerging pollutants for its sustainable development. We report a detailed study on the abatement of ciprofloxacin (CIP) by Be12O12 nanocage. Five different geometries of Be12O12 nanocage with CIP i.e., Com-A, Com-B, Com-C, Com-D and Com-E are optimized. All the complexes show chemisorption with the highest adsorption energies (E ads) of − 39.86 kcal/mol for Com-E followed by Com-A, Com-B, Com-C and Com-D without any structural change. The O and F atoms of ciprofloxacin (CIP) interacts strongly with the Be atoms of the nanocage respectively. Charge transfer from the nanocage to CIP reveals strong interaction in all the optimized complexes, with maximum charge transfer of -0.199 e for Com-E with the smallest bond lengths of 1.52 Å and 1.63 Å. The decrease in the bandgap of the optimized geometries witnesses increase in the sensing ability of the adsorbent and demonstrates strong interaction between the adsorbent and adsorbate supporting the adsorption energies. The positive values of Hb and ∇2ρb for all complexes reveals strong interaction of electrostatic nature between CIP and Be12O12 nature which is supported by different tools of DFT. The overall study suggests Be12O12 an efficient, reusable adsorbent for the purification of water from CIP and therefore Be12O12 can be used effectively to eliminate antibiotics from water.https://doi.org/10.1038/s41598-025-85155-3DFTBeryllium oxide nanocageCiprofloxacinAdsorption energies |
| spellingShingle | Qaisar Ali Abdul Shakoor Gul Rehman Munir Ur Rehman Momin Khan Rashid Ahmad Iftikhar Ahmad Abdullah F. AlAsmari Fawaz Alasmari Assessment of the potential and application of Be12O12 nanocage for removal of ciprofloxacin from water employing density functional theory Scientific Reports DFT Beryllium oxide nanocage Ciprofloxacin Adsorption energies |
| title | Assessment of the potential and application of Be12O12 nanocage for removal of ciprofloxacin from water employing density functional theory |
| title_full | Assessment of the potential and application of Be12O12 nanocage for removal of ciprofloxacin from water employing density functional theory |
| title_fullStr | Assessment of the potential and application of Be12O12 nanocage for removal of ciprofloxacin from water employing density functional theory |
| title_full_unstemmed | Assessment of the potential and application of Be12O12 nanocage for removal of ciprofloxacin from water employing density functional theory |
| title_short | Assessment of the potential and application of Be12O12 nanocage for removal of ciprofloxacin from water employing density functional theory |
| title_sort | assessment of the potential and application of be12o12 nanocage for removal of ciprofloxacin from water employing density functional theory |
| topic | DFT Beryllium oxide nanocage Ciprofloxacin Adsorption energies |
| url | https://doi.org/10.1038/s41598-025-85155-3 |
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