This groundbreaking research delves into the intricate molecular interactions between MXene and trihalomethanes (THs) through a comprehensive theoretical study employing density-functional theory (DFT). Trihalomethanes are common carcinogenic chlorination byproducts found in water sanitation systems. This study focuses on a pristine MXene [M_n+1·X_n] monolayer and its various terminal [T_x] functional groups [M_n+1·X_nT_x], strategically placed on the surface for enhanced performance. Our investigation involves a detailed analysis of the adsorption energies of THs on different MXene types, with the MXene-Cl layer emerging as the most compatible variant. This specific MXene-Cl layer exhibits remarkable properties, including a total dipole moment (TDM) of 12.443 Debye and a bandgap of 0.570 eV, achieved through meticulous geometry optimization and computational techniques. Notably, THs such as trichloromethane (CHCl₃), bromide-chloromethane (CHBrCl₂), and dibromochloromethane (CHBr₂Cl) demonstrate the highest TDM values, indicating substantial changes in electronic and optical parameters, with TDM values of 16.363, 15.998, and 16.017 Debye, respectively. These findings highlight the potential of the MXene-Cl layer as an effective adsorbent and detector for CHF₃, CHClF₂, CHCl₃, CHBrCl₂, and CHBr₂Cl. Additionally, we observe a proportional increase in the TDM and bandgap energy, indicative of conductivity, for various termination atom combinations, such as Mxene-O-OH, Mxene-O-F, Mxene-O-Cl, Mxene-OH-F, Mxene-F-Cl, and Mxene-OH-Cl, with bandgap energies measured at 0.734, 0.940, 1.120, 0.835, and 0.927 eV, respectively. Utilizing DFT, we elucidate the adsorption energies of THs on different MXene surfaces. Our results conclusively demonstrate the significant influence of the termination atom nature and quantity on MXene’s primitive TDM value. This research contributes to our understanding of MXene–THs interactions, offering promising avenues for the development of efficient adsorbents and detectors for THs. Ultimately, these advancements hold the potential to revolutionize water sanitation practices and enhance environmental safety.

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.

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.

Dye-sensitized solar cells (DSSCs) have garnered significant attention due to their cost-effectiveness and ease of fabrication; however, the performance of counter electrodes (CEs) remains a critical factor in optimizing efficiency. In this study, we investigate the synergistic role of a polyethylene oxide (PEO)/copper oxide (CuO)/graphene (G) composite (PEO/CuO/G) as a CE for DSSCs, employing both theoretical modeling and experimental validation. DFT calculations were used for investigating PEO hybridization nanocomposites with different metal oxides, including MgO, SiO₂, TiO₂, NiO, CuO, ZnO, and ZrO₂. The electronic properties analysis revealed that CuO is the most effective metal oxide in boosting the PEO polymer matrix, with a total dipole moment (TDM) of 10.482 Debye and ∆E of 0.422 eV. G is intended to strengthen the electrical characteristics of PEO/CuO by hybridizing with the optimal metal oxide. The hybrid composite of PEO/CuO/G showed significant improvement in electronic properties, with TDM of 18.7938 Debye ∆E 0.2566 eV. Interestingly, the morphological characteristics, electrical conductivity, surface roughness, and electrochemical properties of pure PEO, CuO, G, and PEO/CuO/G composites were systematically analyzed using Scanning Electron Microscopy (SEM), surface roughness, and electrical conductivity measurements. The results demonstrated a gradual enhancement in solar cell performance, with the optimized PEO/CuO/G composite exhibiting superior electrical conductivity (12.56 S/m), high surface roughness (8.1 µm), and an interconnected conductive network, facilitating efficient charge transfer. Photovoltaic (PV) measurements revealed a systematic improvement in short-circuit current density (J_sc) from 11.428 mA/cm² (PEO) to 16.916 mA/cm² (PEO/CuO/G) and fill factor (FF) from 63.4 to 65.1%, leading to a notable enhancement in overall efficiency from 4.33% to 6.42%. The observed improvements are attributed to the combined effects of CuO’s catalytic properties and graphene’s high electrical conductivity, forming a stable, efficient CE material. Theoretical modeling further supports these findings by demonstrating enhanced electron transport and reduced charge recombination within the composite structure. This study highlights the potential of PEO/CuO/G as a low-cost and high-performance CE for DSSCs, paving the way for further optimization in next-generation solar energy aerospace applications.