ICMMS-2: Application of Cs/ZnO/GO Hybrid Nanocomposite for Enhanced Inter-behavior of Electronic Properties and Thermal Stability as Corrosion Inhibitor

Abstract

Polymer hybrid nanocomposites are considered to be one of the most promising materials which in turn acquires new, multiple and improved properties such as optical properties and electrical conductivity used for various applications in the fields of optical integrated circuits, sensors, adhesives, coatings and corrosion inhibitors for metal protection. At the present time graphene oxide hybridization with metal oxide modified carbohydrate polymers performance for corrosion inhibition for metal. Hybrid nanocomposite Cs/ZnO/GO was considered to be studied by DFT theory. The considered Cs/ZnO/GO model structure were studied in the two interaction states once as adsorb state and once as complex state. Hybrid nanocomposite electronic properties and thermal stability in all designated states have been evaluated. B3LYP/LANL2DZ was used to calculate TDM, HOMO/LUMO band gap energy and MESP for hybrid Cs/ZnO/GO nano composite assumptions. Additionally, QSAR descriptors for thermal stability study were also calculated for the same interactions. The most certainly stable structure of the hybrid nanocomposite Cs/ZnO/GO was found to occur through OH of the carboxyl group COOH of GO in complex mechanism and through O of the carboxyl group COOH of GO in adsorb mechanism. It is also found that the structure Cs/ZnO/GO occurs by O of the carboxyl group COOH of GO in adsorb mechanism has a significant improvement in electronic properties and thermal stability with band gap 0.1750 eV that it could be used as Corrosion Inhibitor.