Two-Dimensional MXene as a Promising Adsorbent for Trihalomethanes Removal: A Density-Functional Theory Study.

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 [Mn+1·Xn] monolayer and its various terminal [Tx] functional groups [Mn+1·XnTx], 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.

Fabricating a 3D floating porous PDMS - Ag/AgBr decorated g-C3N4 nanocomposite sponge as a re-usable visible light photocatalyst.

In this study, polymeric graphitic carbon nitride (g-C3N4) semiconductors was synthesized via a thermal condensation method. Subsequently, Ag/AgBr nanoparticles with varying ratios were decorated onto the g-C3N4 surface using the water/oil emulsion method. The resulting nanocomposites were characterized using XRD for phase identification and structural analysis, HR-TEM and SEM&EDAX for morphological structure, particle size, and elemental composition analysis, and XPS for investigating the chemical state and electronic structure. The impact of Ag/AgBr content on the optical properties of g-C3N4 were also studied such as (optical bandgap (Eg), refractive index (n), extinction coefficient (k), optical conductivity (σopt) and dielectric function (ε*)), Electrochemical impedance spectroscopy (EIS), PL spectroscopy and Chrono-amperometric investigations were conducted to assess the charge transfer capabilities and long-term durability of the prepared nanocomposites. The results revealed a reduction in Ag/AgBr particle size with an increase in g-C3N4 content, accompanied by a decrease in the optical bandgap from 2.444 eV to 2.393 eV. Furthermore, the nanocomposites exhibited enhanced degradation efficiencies of RhB dye, with the highest tested content of Ag/AgBr achieving 100% degradation after 120 min of irradiation. However, the challenge of catalyst separation after the degradation process remained. To address this issue, we developed a novel approach by impregnating Ag/AgBr@g-C3N4 photocatalyst onto a floating porous sponge using a simple sugar-template technique, offering potential as a reusable photocatalyst material. Furthermore, the 3D PDMS - Ag/AgBr@g-C3N4 photocatalyst was evaluated and found to maintain nearly the same photocatalytic efficiency for up to 5 consecutive cycles.

ZnO doped C: Facile synthesis, characterization and photocatalytic degradation of dyes.

Carbon doped ZnO nanoparticles have been synthesized from the thermal decomposition of Zinc citrate precursor. The precursor was synthesized from semi-solid paste and then subjected to calcination at 700 °C to produce ZnO nanoparticles. The precursor and ZnO were characterized by Fourier Transform Infrared Spectroscopy, UV-visible (UV-Vis) spectra, Transmission Electron Microscope, Field Emission Scanning Electron Microscope, Energy Dispersive Analysis by X-ray (EDAX), X-ray powder diffraction (XRD), and X-ray photoelectron spectroscopy (XPS). The results ensured the formation of hexagonal 2D-ZnO nanoparticles with a layer thickness of 25 nm. The optical band gap of ZnO was determined and found to be 2.9 eV, which is lower than the bulk. Photocatalytic degradation of Fluorescein dye as an anionic dye and Rhodamine B as a cationic dye was evaluated via C-ZnO NPs under UV irradiation. ZnO displayed 99% degradation of Fluorescein dye after 240 min and a complete photocatalytic degradation of Rhodamine B dye after 120 min under UV irradiation.

Optical investigation and computational modelling of BaTiO3 for optoelectronic devices applications.

ABX3 perovskite-based materials have attracted research attention in various electronic and optoelectronic applications. The ability to tune the energy band gap through various dopants makes perovskites a potential candidate in many implementations. Among various perovskite materials, BaTiO3 has shown great applicability as a robust UV absorber with an energy band gap of around 3.2 eV. Herein, we provide a new sonochemical-assisted solid-phase method for preparing BaTiO3 thin films that optoelectronic devices can typically be used. BaTiO3 nano-powder and the thin film deposited on a glass substrate were characterized using physicochemical and optical techniques. In addition, the work demonstrated a computational attempt to optically model the BaTiO3 from the atomistic level using density functional theory to the thin film level using finite difference time domain Maxwell's equation solver. Seeking repeatability, the dispersion and the extinction behavior of the BaTiO3 thin film have been modeled using Lorentz-Dude (LD) coefficients, where all fitting parameters are listed. A numerical model has been experimentally verified using the experimental UV-Vis spectrometer measurements, recording an average root-mean-square error of 1.44%.