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. 2023 Jun 15;13(1):9696.
doi: 10.1038/s41598-022-19490-0.

DFT and QSAR studies of PTFE/ZnO/SiO2 nanocomposite

Hend A Ezzat  1 , Maroof A Hegazy  2 , Rasha Ghoneim  2 , Heba Y Zahran  3 , Ibrahim S Yahia  3 , Hanan Elhaes  4 , Ahmed Refaat  5 , Medhat A Ibrahim  6
Affiliations

DFT and QSAR studies of PTFE/ZnO/SiO2 nanocomposite

Hend A Ezzat et al. Sci Rep. .

Abstract

Polytetrafluoroethylene (PTFE) is one of the most significant fluoropolymers, and one of the most recent initiatives is to increase its performance by using metal oxides (MOs). Consequently, the surface modifications of PTFE with two metal oxides (MOs), SiO2 and ZnO, individually and as a mixture of the two MOs, were modeled using density functional theory (DFT). The B3LYPL/LANL2DZ model was used in the studies conducted to follow up the changes in electronic properties. The total dipole moment (TDM) and HOMO/LUMO band gap energy (∆E) of PTFE, which were 0.000 Debye and 8.517 eV respectively, were enhanced to 13.008 Debye and 0.690 eV in the case of PTFE/4ZnO/4SiO2. Moreover, with increasing nano filler (PTFE/8ZnO/8SiO2), TDM changed to 10.605 Debye and ∆E decreased to 0.273 eV leading to further improvement in the electronic properties. The molecular electrostatic potential (MESP) and quantitative structure activity relationship (QSAR) studies revealed that surface modification of PTFE with ZnO and SiO2 increased its electrical and thermal stability. The improved PTFE/ZnO/SiO2 composite can, therefore, be used as a self-cleaning layer for astronaut suits based on the findings of relatively high mobility, minimal reactivity to the surrounding environment, and thermal stability.

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Conflict of interest statement

The authors declare no competing interests.

Figures

Figure 1
Figure 1
Optimized structure for PTFE and PTFE interaction with 4 ZnO, 4 SiO2 and a combination between the two MOs as (a) MOs (ZnO and SiO2), (b) PTFE, (c) PTFE/4ZnO, (d) PTFE/4SiO2, (e) PTFE/4ZnO/4SiO2, (f) PTFE/4SiO2/4ZnO and (g) PTFE/(4ZnO&4SiO2).
Figure 2
Figure 2
Optimized structure for PTFE and PTFE interaction with 8 ZnO, 8 SiO2 and a combination between the two MOs as (a) PTFE/8ZnO, (b) PTFE/8SiO2, (c) PTFE/8ZnO/8 SiO2, (d) PTFE/8 SiO2/8ZnO and (e) PTFE/(8ZnO&8 SiO2).
Figure 3
Figure 3
DFT:B3LYP/LANL2DZ calculated HOMO/LUMO orbital distribution of PTFE and PTFE interaction with 4ZnO, 4 SiO2 and a combination between the two MOs as (a) PTFE, (b) PTFE/4ZnO, (c) PTFE/4SiO2, (d) PTFE/4ZnO/4SiO2, (e) PTFE/4SiO2/4ZnO and (f) PTFE/(4ZnO&4SiO2).
Figure 4
Figure 4
DFT:B3LYP/LANL2DZ calculated HOMO/LUMO orbital distribution of PTFE interaction with 8ZnO, 8SiO2 and a combination between the two MOs as (a) PTFE/8ZnO, (b) PTFE/8SiO2, (c) PTFE/8ZnO/8SiO2, (d) PTFE/8SiO2/8ZnO and (e) PTFE/(8ZnO&8 SiO2).
Figure 5
Figure 5
DFT:B3LYP/LANL2DZ calculated MESP for PTFE and PTFE interaction with ZnO, SiO2 and a combination between the two MOs as (a) PTFE, ZnO and SiO2, (b) PTFE/4ZnO, (c) PTFE/4SiO2, (d) PTFE/4ZnO/4SiO2, (e) PTFE/4SiO2/4ZnO, (f) PTFE/(4ZnO&4 SiO2), (g) PTFE/8ZnO, (h) PTFE/8SiO2, (i) PTFE/8ZnO/8 SiO2, (j) PTFE/8 SiO2/8ZnO and (k) PTFE/(8ZnO&8 SiO2).
Figure 5
Figure 5
DFT:B3LYP/LANL2DZ calculated MESP for PTFE and PTFE interaction with ZnO, SiO2 and a combination between the two MOs as (a) PTFE, ZnO and SiO2, (b) PTFE/4ZnO, (c) PTFE/4SiO2, (d) PTFE/4ZnO/4SiO2, (e) PTFE/4SiO2/4ZnO, (f) PTFE/(4ZnO&4 SiO2), (g) PTFE/8ZnO, (h) PTFE/8SiO2, (i) PTFE/8ZnO/8 SiO2, (j) PTFE/8 SiO2/8ZnO and (k) PTFE/(8ZnO&8 SiO2).
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