Investigating the electronic properties of PANI/graphene/PVDF/PTFE nanocomposite

Abstract

Manufacturing of clean energy is an important topic of research for modern life. This paves the way toward investigating easy manufacturing; high-performance energy storage materials. In this sense, conducting polymers such as polyaniline (PANI) are modified with graphene (G) then bound with poly vinylidene fluoride (PVDF) and poly tetrafluoro ethylene (PTFE) to enhance their electronic properties to be used as electrode material in energy storage applications. Furthermore, molecular modeling based on density functional theory at B3LYP/LanL2DZ level of theory was utilized to study the interaction between PANI; G; PVDF and PTFE. Some important properties are calculated such as the total dipole moment (TDM), HOMO/LUMO energy gap (ΔE), and molecular electrostatic potential (MESP). TDM of PANI was found to be 3.994 Debye and increased to 6.010, 9.012, and 9.822 Debye for PANI/G/PTFE, PANI/G/PVDF/PTFE, and PANI/G/PVDF, respectively. ΔE of PANI is 4.353 eV and decreased because of the interaction of PANI with G and polymer binders to reach 3.507, 3.095, and 2.127 eV for PANI/G/PTFE, PANI/G/PVDF, and PANI/G/PVDF/PTFE, respectively. From MESP result, the reactivity and electronic properties increased with the interaction of PANI with G and polymer binders. PANI/G/PVDF/PTFE composite was dedicated as the most suitable candidate for electrode material for many applications.