Application of polyvinyl alcohol/polypropylene/zinc oxide nanocomposites as sensor: modeling approach

Abstract

© 2021, Springer Science+Business Media, LLC, part of Springer Nature. The blending process for polymer derivatives makes it suitable for providing superior properties to more economic materials. In addition, the importance of the blending process increased with the addition of nano scale metal oxide (MO), due to their versatile applications in gas sensors, biosensor and solar cells. As a result of blending, many important properties of the materials are changed, including electronic properties, thermal properties such as enthalpy, entropy, heat capacity and final heat of formation and surface properties. This leads to continuous experimental and theoretical monitoring of the materials used for blending. A theoretical study on the electronic and thermal properties of polyvinyl alcohol (PVA) blended with polypropylene (PP) was therefore conducted using the functional density theory DFT: B3LYP/ LANL2DZ. Results indicate PVA/PP is becoming more reactive. The addition of zinc oxide (ZnO) greatly enhances the electronic characteristics of the structures studied and confirms their applicability in the production of sensing devices. It was found that, as an adsorbed state, H2S interacted with 4PVA/4PP/4OZn blend, the TDM increased to 10.0896 Debye and HOMO/LUMO band gap energy decreased to 0.6065 eV indicating the suitability of the presented blend for H2S gas sensing.