Quantum chemical insights into the adsorption performance of pristine and M-encapsulated (M = Li, Na, K) B12N12 nanocages toward ciprofloxacin, levofloxacin, moxifloxacin, delafloxacin and ofloxacin antibiotics

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, COATINGS & FILMS

Diamond and Related Materials Pub Date : 2024-08-02 DOI:10.1016/j.diamond.2024.111463

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Abstract

The adsorption behavior of fluoroquinolone (FQ) antibiotics, including ciprofloxacin (C₁₇H₁₈FN₃O₃), levofloxacin (C₁₈H₂₀FN₃O₄), moxifloxacin (C₂₁H₂₄FN₃O₄), delafloxacin (C₁₈H₁₂ClF₃N₄O₄) and ofloxacin (C₁₈H₂₀FN₃O₄) onto the surface of pristine and M-encapsulated B₁₂N₁₂ (M = Li, Na and K) nanocages are studied using dispersion corrected density functional theory (DFTD) calculations. The potential use of these nanomaterials for effective removal of FQ was systematically investigated in this study. Metal-encapsulated cages exhibit higher adsorption energies, making them favorable candidates for the removal of FQs from water. Results reveal that the desorption mechanism facilitated the efficient release of FQ from Li-B₁₂N₁₂ and Na-B₁₂N₁₂ nanocages in acidic medium. The outcomes provide a novel insight for future research on the adsorption mechanisms of pharmaceuticals on boron nitride-based nanomaterials.

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原始和 M-封装（M = Li、Na、K）B12N12 纳米包对环丙沙星、左氧氟沙星、莫西沙星、地氟沙星和氧氟沙星抗生素吸附性能的量子化学见解

氟喹诺酮类（FQ）抗生素，包括环丙沙星（C17H18FN3O3）、左氧氟沙星（C18H20FN3O4）、莫西沙星（C21H24FN3O4）、delafloxacin（C18H12ClF3N4O4）和氧氟沙星（C18H20FN3O4）在原生和M包囊B12表面的吸附行为、利用色散校正密度泛函理论（DFTD）计算，研究了原始 B12N12（M = Li、Na 和 K）纳米笼表面和 M 封装 B12N12（C18H12ClF3N4O4）表面的地氟沙星（C18H12ClF3N4O4）和氧氟沙星（C18H20FN3O4）。本研究系统地探讨了利用这些纳米材料有效去除 FQ 的可能性。金属封装笼具有较高的吸附能，因此是去除水中 FQ 的有利候选材料。研究结果表明，在酸性介质中，解吸机制促进了 FQ 从 Li-B12N12 和 Na-B12N12 纳米笼中的有效释放。这些成果为今后研究氮化硼基纳米材料对药物的吸附机制提供了新的视角。

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来源期刊

Diamond and Related Materials 工程技术-材料科学：综合

CiteScore

6.00

自引率

14.60%

发文量

702

审稿时长

2.1 months

期刊介绍： DRM is a leading international journal that publishes new fundamental and applied research on all forms of diamond, the integration of diamond with other advanced materials and development of technologies exploiting diamond. The synthesis, characterization and processing of single crystal diamond, polycrystalline films, nanodiamond powders and heterostructures with other advanced materials are encouraged topics for technical and review articles. In addition to diamond, the journal publishes manuscripts on the synthesis, characterization and application of other related materials including diamond-like carbons, carbon nanotubes, graphene, and boron and carbon nitrides. Articles are sought on the chemical functionalization of diamond and related materials as well as their use in electrochemistry, energy storage and conversion, chemical and biological sensing, imaging, thermal management, photonic and quantum applications, electron emission and electronic devices. The International Conference on Diamond and Carbon Materials has evolved into the largest and most well attended forum in the field of diamond, providing a forum to showcase the latest results in the science and technology of diamond and other carbon materials such as carbon nanotubes, graphene, and diamond-like carbon. Run annually in association with Diamond and Related Materials the conference provides junior and established researchers the opportunity to exchange the latest results ranging from fundamental physical and chemical concepts to applied research focusing on the next generation carbon-based devices.