Density Functional Theory and Voltammetric Study of Niclosamide Adsorption Behavior On Carbon Nanotubes

Adsorption of niclosamide (NA) on zigzag carbon nanotubes was studied utilizing electrochemical techniques and density functional theory calculations to understand the capability of these carbon nanotubes for detecting NA molecules. Voltammetric results revealed that NA molecules interact with carbon nanotubes and are physically adsorbed on the surface of a working electrode modified with a thin layer of carbon nanotubes. The redox reaction of NA is facilitated at the modified electrode which leads to an increase in peak current. The results show that the electronic properties of zigzag carbon nanotubes with semiconducting properties are sensitive to the presence of NA. The NA adsorption energy on carbon nanotubes is about-33.76 kJ/mol revealing good interaction between target analyte and modifier surface, while the conductivity of the electrode does not change. Hence, these carbon nanotubes are proper for use as sensors for sensitive determination of trace levels of NA concentration.

Automated summary

This study investigated the adsorption of niclosamide on zigzag carbon nanotubes using electrochemical techniques and density functional theory calculations to evaluate their potential as sensors for detecting NA molecules. The results indicated that NA molecules interact and are physically adsorbed on the carbon nanotubes, leading to an increase in peak current during redox reactions. The good interaction between NA and the carbon nanotubes surface suggests their suitability for sensitive determination of trace levels of NA concentration.