Sensor Performance and Computational Study of Polyaniline (PAni) Film in Ethylenediamine (EDA) Detection

Kerk, Chiu Yiat (2021) Sensor Performance and Computational Study of Polyaniline (PAni) Film in Ethylenediamine (EDA) Detection. Final Year Project (Bachelor), Tunku Abdul Rahman University College.

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Abstract

Ethylenediamine (EDA) is a compound often contained in daily life products such as soap and shampoo which will eventually cause pollution to the environment and also human health effect such as bronchitis and asthma. Traditional detection techniques are complicated, time consuming and not economical. Therefore, a novel polyaniline (PAni) sensor was constructed to overcome the drawbacks of traditional sensing methods in EDA detection. Dioctyl sodium sulfosuccinate/ hydrochloric acid (AOT/HCl)-doped PAni was synthesized with the Ani:AOT:APS ratio of 5:5:5 via chemical oxidation method at 0 °C and 25 °C. The characterization of PAni was done by using FTIR, UV-Vis spectroscopies and resistivity meter. Sensor performance including sensitivity, recyclability and real sample analysis of PAni in EDA detection was done experimentally using UV-Vis analysis. Computational study was incorporated with the experimental work by using software such as Gaussian09 package, GaussView 5.0 and Python Molecular Viever (PMV). PAni 0 °C exhibits the highest electrical conductivity (1.486 x 10-2 S cm-1) due to high feasibility of charge transfer which proved by the low band gap energy (-0.28031 eV) as calculated using GaussView 5.0 software. Also, PAni 0 °C possesses the highest sensitivity (0.0023) and linearity (0.98404) in EDA detection with the response time (7 s) which shows good agreement with the high interaction energy (294.375881kcal/mol) calculated using GaussView 5.0 which indicates that the PAni 0 °C would have weaker binding with EDA and results in the high sensitivity. 7 layers of PAni shows good recyclability up to 10 cycles with the response time and recovery time of 7 s and 5 s, respectively. In the real sample analysis, both pond water (7.61) and mineral water (7.47) with slightly higher pH value have better recovery than rain water (6.83) and pipe water (7.35) with slight lower pH value. A simple and potential PAni sensor for EDA detection is successfully and firstly developed experimentally and computationally in this research study.