{"title":"通过 DFT 理论研究设计了一种基于 MnO-Fe3O4@C 的新型分子印迹电化学传感器,用于检测食品中的硫霉素","authors":"","doi":"10.1016/j.colsurfa.2024.135572","DOIUrl":null,"url":null,"abstract":"<div><div>In this study, a new molecularly imprinted electrochemical sensor is presented for thiamphenicol (TAP) based on MnO-Fe<sub>3</sub>O<sub>4</sub>@C and a molecularly imprinted polymer (MIP). In the synthesis process of MIP, the density functional theory (DFT) was applied to simulated the interaction between different functional monomers and template molecules, and screen the optimal functional monomers and the ratio of optimal template molecules to functional monomers, which guided the electrochemical in-situ polymerization of MIP. The composite materials were evaluated by X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), energy dispersive spectroscopy (EDS), transmission electron microscopy (TEM) and scanning electron microscopy (SEM), and the electrochemical performance of molecular imprinted electrode was evaluated by cyclic voltammetry (CV), differential pulse voltammetry (DPV) and electrochemical impedance spectroscopy (EIS). Under the optimal conditions, there is a strong linear correlation between the current response and TAP concentration in the 0.01–1 μM (R<sup>2</sup>=0.9988) and 1–40 μM (R<sup>2</sup>=0.9954) range. The lowest detection limit (S/N = 3) was 0.007 μM. Besides, the sensor has good reproducibility, stability and anti-interference ability, and has successfully detected analytes in milk and egg samples, which provides application prospects for constructing selective detection of TAP in food samples.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":null,"pages":null},"PeriodicalIF":4.9000,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A novel molecularly imprinted electrochemical sensor based on MnO-Fe3O4@C was designed with DFT theoretical study for the detection of thiamphenicol in food\",\"authors\":\"\",\"doi\":\"10.1016/j.colsurfa.2024.135572\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>In this study, a new molecularly imprinted electrochemical sensor is presented for thiamphenicol (TAP) based on MnO-Fe<sub>3</sub>O<sub>4</sub>@C and a molecularly imprinted polymer (MIP). In the synthesis process of MIP, the density functional theory (DFT) was applied to simulated the interaction between different functional monomers and template molecules, and screen the optimal functional monomers and the ratio of optimal template molecules to functional monomers, which guided the electrochemical in-situ polymerization of MIP. The composite materials were evaluated by X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), energy dispersive spectroscopy (EDS), transmission electron microscopy (TEM) and scanning electron microscopy (SEM), and the electrochemical performance of molecular imprinted electrode was evaluated by cyclic voltammetry (CV), differential pulse voltammetry (DPV) and electrochemical impedance spectroscopy (EIS). Under the optimal conditions, there is a strong linear correlation between the current response and TAP concentration in the 0.01–1 μM (R<sup>2</sup>=0.9988) and 1–40 μM (R<sup>2</sup>=0.9954) range. The lowest detection limit (S/N = 3) was 0.007 μM. Besides, the sensor has good reproducibility, stability and anti-interference ability, and has successfully detected analytes in milk and egg samples, which provides application prospects for constructing selective detection of TAP in food samples.</div></div>\",\"PeriodicalId\":278,\"journal\":{\"name\":\"Colloids and Surfaces A: Physicochemical and Engineering Aspects\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.9000,\"publicationDate\":\"2024-10-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Colloids and Surfaces A: Physicochemical and Engineering Aspects\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0927775724024361\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927775724024361","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
摘要
本研究以 MnO-Fe3O4@C 和分子印迹聚合物(MIP)为基础,提出了一种新的硫霉素(TAP)分子印迹电化学传感器。在 MIP 的合成过程中,应用密度泛函理论(DFT)模拟了不同功能单体与模板分子之间的相互作用,筛选出最佳功能单体和最佳模板分子与功能单体的比例,并以此指导 MIP 的电化学原位聚合。通过X射线光电子能谱(XPS)、X射线衍射(XRD)、能量色散光谱(EDS)、透射电子显微镜(TEM)和扫描电子显微镜(SEM)对复合材料进行了评价,并通过循环伏安法(CV)、差分脉冲伏安法(DPV)和电化学阻抗谱(EIS)对分子印迹电极的电化学性能进行了评价。在最佳条件下,0.01-1 μM(R2=0.9988)和 1-40 μM(R2=0.9954)范围内的电流响应与 TAP 浓度之间存在很强的线性相关。最低检测限(S/N = 3)为 0.007 μM。此外,该传感器还具有良好的重现性、稳定性和抗干扰能力,并成功检测了牛奶和鸡蛋样品中的分析物,为构建食品样品中 TAP 的选择性检测方法提供了应用前景。
A novel molecularly imprinted electrochemical sensor based on MnO-Fe3O4@C was designed with DFT theoretical study for the detection of thiamphenicol in food
In this study, a new molecularly imprinted electrochemical sensor is presented for thiamphenicol (TAP) based on MnO-Fe3O4@C and a molecularly imprinted polymer (MIP). In the synthesis process of MIP, the density functional theory (DFT) was applied to simulated the interaction between different functional monomers and template molecules, and screen the optimal functional monomers and the ratio of optimal template molecules to functional monomers, which guided the electrochemical in-situ polymerization of MIP. The composite materials were evaluated by X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), energy dispersive spectroscopy (EDS), transmission electron microscopy (TEM) and scanning electron microscopy (SEM), and the electrochemical performance of molecular imprinted electrode was evaluated by cyclic voltammetry (CV), differential pulse voltammetry (DPV) and electrochemical impedance spectroscopy (EIS). Under the optimal conditions, there is a strong linear correlation between the current response and TAP concentration in the 0.01–1 μM (R2=0.9988) and 1–40 μM (R2=0.9954) range. The lowest detection limit (S/N = 3) was 0.007 μM. Besides, the sensor has good reproducibility, stability and anti-interference ability, and has successfully detected analytes in milk and egg samples, which provides application prospects for constructing selective detection of TAP in food samples.
期刊介绍:
Colloids and Surfaces A: Physicochemical and Engineering Aspects is an international journal devoted to the science underlying applications of colloids and interfacial phenomena.
The journal aims at publishing high quality research papers featuring new materials or new insights into the role of colloid and interface science in (for example) food, energy, minerals processing, pharmaceuticals or the environment.