Effect of CuO and Graphene on PTFE Microfibers: Experimental and Modeling Approaches

Maroof A Hegazy; Hend A Ezzat; Ibrahim S Yahia; Heba Y Zahran; Hanan Elhaes; Islam Gomaa; Medhat A Ibrahim

doi:10.3390/polym14061069

Effect of CuO and Graphene on PTFE Microfibers: Experimental and Modeling Approaches

Polymers (Basel). 2022 Mar 8;14(6):1069. doi: 10.3390/polym14061069.

Authors

Maroof A Hegazy¹, Hend A Ezzat¹, Ibrahim S Yahia^{2

3

4}, Heba Y Zahran^{2

3

4}, Hanan Elhaes⁵, Islam Gomaa⁶, Medhat A Ibrahim^{6

7}

Affiliations

¹ Nano Unit, Space Lab, Solar and Space Research Department, National Research Institute of Astronomy and Geophysics (NRIAG), Helwan 11421, Egypt.
² Laboratory of Nano-Smart Materials for Science and Technology (LNSMST), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
³ Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
⁴ Nanoscience Laboratory for Environmental and Bio-Medical Applications (NLEBA), Semiconductor Lab., Metallurgical Lab. 1., Physics Department, Faculty of Education, Ain Shams University, Roxy 11757, Egypt.
⁵ Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, Cairo 11757, Egypt.
⁶ Nanotechnology Research Centre (NTRC), The British University in Egypt (BUE), Suez Desert Road, El-Sherouk City 11837, Egypt.
⁷ Molecular Spectroscopy and Modeling Unit, Spectroscopy Department, National Research Centre, 33 El-Bohouth St., Dokki 12622, Egypt.

Abstract

The surface of pure polytetrafluoroethylene (PTFE) microfibers was modified with ZnO and graphene (G), and the composite was studied using ATR-FTIR, XRD, and FESEM. FTIR results showed that two significant bands appeared at 1556 cm^-1 and 515 cm^-1 as indications for CuO and G interaction. The SEM results indicated that CuO and G were distributed uniformly on the surface of the PTFE microfibers, confirming the production of the PTFE/CuO/G composite. Density functional theory (DFT) calculations were performed on PTFE polymer nanocomposites containing various metal oxides (MOs) such as MgO, Al₂O₃, SiO₂, TiO₂, Fe₃O₄, NiO, CuO, ZnO, and ZrO₂ at the B3LYP level using the LAN2DZ basis set. Total dipole moment (TDM) and HOMO/LUMO bandgap energy ΔE both show that the physical and electrical characteristics of PTFE with OCu change to 76.136 Debye and 0.400 eV, respectively. PTFE/OCu was investigated to observe its interaction with graphene quantum dots (GQDs). The results show that PTFE/OCu/GQD ZTRI surface conductivity improved significantly. As a result, the TDM of PTFE/OCu/GQD ZTRI and the HOMO/LUMO bandgap energy ΔE were 39.124 Debye and ΔE 0.206 eV, respectively. The new electrical characteristics of PTFE/OCu/GQD ZTRI indicate that this surface is appropriate for electronic applications.

Keywords: DFT; FESEM; FTIR; G; PTFE microfibers; XRD; metal oxides.

Grants and funding

IFP-KKU-2020/10/Deputyship for Research & Innovation, Ministry of Education in Saudi Arabia.