Synthesis, Molecular Spectroscopic Analyses, and Computational Investigation Using DFT:B3LYP/LANL2DZ Calculations for PVC/PANI/GO Composite

This work introduces the synthesis of a ternary composite from three components; polyvinyl chloride (PVC), polyaniline (PANI), and graphene oxide (GO). The samples of PVC/PANI/GO were prepared using casting. The structural, electrical and thermal properties of adding GO to PVC/PANI (95/5 wt.%) blend have been investigated to improve the electrical properties of PANI to be used in many applications, such as sensors, and linked between the experimental and theoretical results of the DFT:B3LYP/LAN2DZ calculations. The XRD results confirm the interaction between GO and PANI/PVC and increased disordering of the nanocomposite system. In addition, according to FTIR results, a new band appeared at 1638 cm⁻¹ and 878 cm⁻¹ which confirms the interaction between GO and PANI/PVC chains. Owing to the amount of charge that accumulated due to PVC/PANI/GO interface polarization, the values of ε′ and ε″ are increased after mixing and increased more after doping with GO. The PVC/PANI and PVC/PANI/GO decomposition temperature is higher than that for PVC, which means the thermal stability is increased. The results of the calculation confirmed that the interaction between GO and the polymer blend PVC/ PANI occurs primarily for GO/19PVC/1 PANI through OH and GO/1PANI/19PVC through GO COOH (P1), consistent with the FTIR results.