原生层和锌- bc3单层对环丙沙星和左氧氟沙星的吸附性能

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-06-30 DOI:10.1016/j.comptc.2025.115355

Sajida Munsif , Khurshid Ayub , Mohammad Nur-e-Alam , Attiq Ur-Rehman , Zaheer Ul-Haq

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引用次数: 0

摘要

利用密度泛函理论（DFT）研究了环丙沙星（CIP）和左氧氟沙星（LEVO）在原始碳化硼（BC3）和锌修饰碳化硼（Zn-BC3）单层上的吸附。利用分子中原子的量子理论（QTAIM）分析、自然键轨道（NBO）电荷分析、静电势图（ESP）、非共价相互作用（NCI）分析和态密度（DOS）图进行了研究。抗生素在原始BC3单层上的吸附为弱物理吸附。而CIP和LEVO在Zn-BC3上的吸附为化学吸附，吸附能分别为- 1.37 eV和- 1.36 eV。QTAIM分析描述了药物分子与锌- bc3单层之间存在强相互作用。NBO分析发现，与CIP@Zn-BC3 （0.240 e−）相比，LEVO@Zn-BC3配合物中的电荷转移最高（0.588 e−）。LEVO@Zn-BC3配合物的HOMO-LUMO间隙最小（Eg = 2.33 eV），说明LEVO在Zn-BC3上的吸附更有利。Eg的减少显著提高了电导率，电导率可转化为电信号；因此，它可以用作检测这些药物分子的电子传感器。本研究证明了BC3单层膜作为一种有效的吸附/传感材料在环丙沙星和左氧氟沙星的去除中具有广阔的应用前景。

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Adsorption performance of pristine and Zn-BC3 monolayer for ciprofloxacin and levofloxacin removal

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Adsorption performance of pristine and Zn-BC3 monolayer for ciprofloxacin and levofloxacin removal

The adsorption of ciprofloxacin (CIP) and levofloxacin (LEVO) on pristine boron carbide (BC₃) and Zn-decorated boron carbide (Zn-BC₃) monolayer is explored using the density functional theory (DFT) study. Investigations were conducted using the quantum theory of atoms in molecules (QTAIM) analysis, natural bond orbital (NBO) charge analysis, electrostatic potential maps (ESP), non-covalent interaction (NCI) analysis, and density of states (DOS) plots. The adsorption of antibiotics on the pristine BC₃ monolayer was weak physisorption. However, the adsorption of CIP and LEVO on Zn-BC₃ was chemisorption with adsorption energies of −1.37 and − 1.36 eV, respectively. QTAIM analysis depicted the presence of strong interactions between the drug molecules and the Zn-BC₃ monolayer. From the NBO analysis, it was observed that the charge transfer in the LEVO@Zn-BC₃ complex was the highest (0.588 e⁻) compared to the CIP@Zn-BC₃ (0.240 e⁻). LEVO@Zn-BC₃ complex exhibited the smallest HOMO-LUMO gap (E_g = 2.33 eV) among the two, suggesting that the adsorption of LEVO on the Zn-BC₃ was more favorable. The decrease in E_g significantly enhances the electrical conductivity, which can be converted to an electrical signal; thus, it can be used as an electronic sensor for detecting these drug molecules. This study demonstrated the promising application of BC₃ monolayer as an effective adsorbing/sensing material for the removal of ciprofloxacin and levofloxacin.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.