DFT studies on the performance of BN nanocage (B12N12) as adsorbent and sensor for fosfomycin

Q1 Social Sciences South African Journal of Chemical Engineering Pub Date : 2024-08-08 DOI:10.1016/j.sajce.2024.08.005

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Abstract

The investigation focused on exploring the potential applications of the BN nanocage (B₁₂N₁₂) as both an adsorbent and a sensor for removing and detecting fosfomycin (FM) using density functional theory computations. In this respect, the interaction of FM with B₁₂N₁₂ was evaluated at 3 different configurations and the most stable one was determined. The results showcased the interaction between FM and B₁₂N₁₂, highlighting the feasibility, exothermic nature, and spontaneity of the interaction, emphasizing the effectiveness of B₁₂N₁₂ as an FM adsorbent. Moreover, the study scrutinized the influence of water as a solvent and different temperatures on the thermodynamic parameters. Interestingly, the results indicated that these factors had negligible impacts on the interactions. Nonetheless, it was noted that the interactions were a bit stronger in vacuum and at lower temperatures. Additionally, the Frontier Molecular Orbital (FMO) analysis exhibited a bandgap of 6.716 eV for B₁₂N₁₂, which increased by approximately 90 % to 13.381 eV upon FM adsorption, indicating a significant reduction in the electrochemical conductivity of BN nanocage during the FM adsorption process, thereby hinting at its potential use as an analytical signal for the electrochemical detection of FM.

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关于 BN 纳米笼 (B12N12) 作为磷霉素吸附剂和传感器的性能的 DFT 研究

研究重点是利用密度泛函理论计算探索 BN 纳米笼（B12N12）作为吸附剂和传感器在去除和检测磷霉素（FM）方面的潜在应用。为此，研究人员评估了 FM 与 B12N12 在 3 种不同构型下的相互作用，并确定了最稳定的构型。结果显示了 FM 与 B12N12 之间的相互作用，突出了相互作用的可行性、放热性和自发性，强调了 B12N12 作为 FM 吸附剂的有效性。此外，研究还仔细观察了水作为溶剂和不同温度对热力学参数的影响。有趣的是，结果表明这些因素对相互作用的影响微乎其微。不过，人们注意到，在真空和较低温度下，相互作用会更强一些。此外，前沿分子轨道（FMO）分析表明，B12N12 的带隙为 6.716 eV，吸附调频后带隙增加了约 90%，达到 13.381 eV，这表明在吸附调频过程中 BN 纳米笼的电化学传导性显著降低，从而暗示了其作为电化学检测调频的分析信号的潜在用途。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

South African Journal of Chemical Engineering Social Sciences-Education

CiteScore

8.40

自引率

0.00%

发文量

100

审稿时长

33 weeks

期刊介绍： The journal has a particular interest in publishing papers on the unique issues facing chemical engineering taking place in countries that are rich in resources but face specific technical and societal challenges, which require detailed knowledge of local conditions to address. Core topic areas are: Environmental process engineering • treatment and handling of waste and pollutants • the abatement of pollution, environmental process control • cleaner technologies • waste minimization • environmental chemical engineering • water treatment Reaction Engineering • modelling and simulation of reactors • transport phenomena within reacting systems • fluidization technology • reactor design Separation technologies • classic separations • novel separations Process and materials synthesis • novel synthesis of materials or processes, including but not limited to nanotechnology, ceramics, etc. Metallurgical process engineering and coal technology • novel developments related to the minerals beneficiation industry • coal technology Chemical engineering education • guides to good practice • novel approaches to learning • education beyond university.