Abstract
It is well known that, surfactants provide a neutral, positive and/or negative charge on the electrode surface by forming a monolayer, which in turn affects the charge transfer and redox potential during the electroanalysis process. However, the molecular level understanding of these surfactant-modified electrodes is worth investigating because the interaction of the analyte with the electrode surface is still unclear. In this report, we used quantum chemical models based on computational density functional theory (DFT) to investigate the polysorbate 80 structure as well as the locations of energy levels and electron transfer sites. Later, the bare carbon paste electrode (bare/CPE) was modified with polysorbate 80 and used to resolve the overlapped oxidation signals of dihydroxy benzene isomers. The m/n values obtained at polysorbate/CPE was approximately equal to 1, signifying the transfer of same number of protons and electrons. Moreover, the analytical applicability of the modified electrode for the determination of catechol (CC) and hydroquinone (HQ) in tap water samples gave an acceptable recovery result. Overall, the application of DFT to understand the molecular level interaction of modifiers for sensing applications laid a new foundation for fabricating electrochemical sensors.