UV and solar-based photocatalytic degradation of organic pollutants from ceramics industrial wastewater by Fe-doped ZnS nanoparticles.

UV and solar-based photocatalytic degradation of 2,4-dichlorophenol (2,4-DCP) as an organic contaminant in ceramics industry wastewater by ZnS and Fe-doped ZnS NPs was the focus of this research. Nanoparticles were prepared using a chemical precipitation process. The cubic, closed-packed structure of undoped ZnS and Fe-doped ZnS NPs was formed in spherical clusters, according to XRD and SEM investigations. According to optical studies, the optical band gaps of pure ZnS and Fe-doped ZnS nanoparticles are 3.35 and 2.51 eV, respectively, and Fe doping increased the number of carriers with high mobility, improved carrier separation and injection efficiency, and increased photocatalytic activity under UV or visible light. Doping of Fe increased the separation of photogenerated electrons and holes and facilitated charge transfer, according to electrochemical impedance spectroscopy investigations. Photocatalytic degradation studies revealed that in the present pure ZnS and Fe-doped ZnS nanoparticles, 100% treatment of 120 mL of 15 mg/L phenolic compound was obtained after 55- and 45-min UV-irradiation, respectively, and complete treatment was attained after 45 and 35-min solar light irradiation, respectively. Because of the synergistic effects of effective surface area, more effective photo-generated electron and hole separation efficiency, and enhanced electron transfer, Fe-doped ZnS demonstrated high photocatalytic degradation performance. The study of Fe-doped ZnS's practical photocatalytic treatment capability for removing 120 mL of 10 mg/L 2,4-DCP solution made from genuine ceramic industrial wastewater revealed Fe-doped ZnS's excellent photocatalytic destruction of 2,4-DCP from real industrial wastewater.

A DFT study on effective detection of ClCN gas by functionalized, decorated, and doped nanocone strategies.

Density Functional Theory (DFT) was employed to investigate the interaction between cyanogen chloride (ClCN) and the surface of a carbon nanocone (CNC). The findings of this research revealed that pristine CNC is not an ideal material to detect ClCN gas due to its minimal alterations in electronic properties. In order to enhance the properties of carbon nanocones, multiple methods were implemented. These included functionalizing the nanocones with pyridinol (Pyr) and pyridinol oxide (PyrO) as well as decorating them with metals such as boron (B), aluminium (Al) and gallium (Ga). Additionally, the nanocones were also doped with the same third-group metal (B, Al and Ga). The simulation results indicated that doping it with aluminium and gallium atoms yielded promising results. After a comprehensive optimization process, two stable configurations were obtained between the ClCN gas and the CNC-Al, and CNC-Ga structures (configurations S21, and S22) with E ads values of -29.11, and -23.70 kcal mol-1 respectively, using M06-2X/6-311G(d) level. The adsorption of ClCN on CNC-Al and CNC-Ga surfaces leads to a marked alteration in the electrical properties of these structures. Calculations reveal that the energy gap between the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) levels (E g) of these configurations increased in the range of 9.03% and 12.54%, respectively, thereby giving off a chemical signal. An analysis conducted by the NCI confirms that there is a strong interaction between ClCN and Al and Ga atoms in CNC-Al and CNC-Ga structures, which is represented by the red color in the RDG isosurfaces. Additionally, the NBO charge analysis reveals that significant charge transfer is present in S21 and S22 configurations (190 and 191 |me|, respectively). These findings suggest that the adsorption of ClCN on these surfaces impacts the electron-hole interaction, which subsequently alters the electrical properties of the structures. Based on the DFT results, the CNC-Al and CNC-Ga structures, which have been doped with aluminium and gallium atoms, respectively, have the potential to serve as good candidates for detecting ClCN gas. Among these two structures, the CNC-Ga structure emerged as the most desirable one for this purpose.