Abstract
In this paper, for the first time, the electroanalytical study of Triethylenediamine, TEDA was done on a typically graphene modified carbon paste electrode (Gr/CPE) in pH=10.5 of phosphate buffer solutions (PBS). The surface morphology of the bare and modified electrodes was characterized by scanning electron microscopy (SEM), electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV). The electro-oxidation of TEDA was investigated at the surface of modified electrode. The results revealed that the oxidation peak current of TEDA at the surface of Gr/CPE is 2.70 times than that shown at bare-CPE. A linear calibration plot was observed in the range of 1.0 to 202.0 ppm. In this way, the detection limit was found to be 0.18 ppm. The method was then successfully applied to determination of TEDA in aqueous samples obtained from two kinds of activated carbon from the masks of war. On the other hand, density functional theory (DFT) method at B3LYP/6-311++G** level of theory and a conductor-like Polarizable Continuum Model (CPCM) was used to calculate the pKa values of TEDA. The energies of lowest unoccupied molecular orbital (ELUMO) and highest occupied molecular orbital (EHOMO), gap energy (ÎE) and some thermodynamic parameters such as Gibbs free energy of TEDA and its conjugate acid (HT+) were calculated. The results of calculated pKa were found to be in good agreement with the experimental values. Keywords: TEDA, Graphene, Differential pulse voltammetry, War mask, Acidity constant, Density functional theory
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