Volume 238, Issue 9

With annualized expansion rates close to 8 % in 2018 and a projected range of 18–30 % by 2030, wasted batteries are a continual economic and ecological concern due to the growing use of electronic gadgets. The improper preservation and handling of waste discharges are not regulated, which allows for their accumulation in public areas and the release of dangerous materials into the ecosystem at the landfill. To improve the energy properties and lifespan of batteries, current advancements in battery manufacturing mandate the application of novel materials for electrolytes and nanomaterials for cathode materials. Novel battery chemicals may further complicate recycling and containment efforts because it still needs to be determined how much of an influence they will have on the ecosystem. Only a few nations can now recycle mass-manufactured lithium batteries, making up barely 5 % of the more than 345,000 tonnes of garbage produced worldwide in 2018. To provide evidence for policy and legislation, this concise review intends to incorporate current describe and emergent battery pollutant, their adverse ecological aftermath, and ongoing diagnostic techniques.

This study addresses the pressing issue of environmental pollution caused by antibiotics and synthetic dyes in aquatic ecosystems, presenting a novel approach for their efficient photocatalytic degradation. Zinc oxide (ZnO)-based nanoscale photocatalysts, including ZnO nanoparticles (NPs) and ZnO/Ag nanocomposite heterostructure (NCH), were synthesized through an innovative and eco-friendly method utilizing an extract derived from discarded lemon peels as a biogenic reducing agent. The synthesized materials were extensively characterized through UV spectrophotometry, X-ray diffraction (XRD), scanning electron microscopy (SEM), and Fourier transform infrared spectroscopy (FTIR). The results confirmed the different morphologies of ZnO NPs and ZnO/Ag NCH, with average sizes of 20 nm and 42 nm, respectively. Notably, the ZnO NPs and ZnO/Ag NCH exhibited optical bandgap energies of 3.2 eV and 2.85 eV, respectively, signifying their potential as efficient photocatalysts. Under natural sunlight irradiation, these materials demonstrated exceptional photocatalytic activity, achieving a remarkable 98.8 % degradation rate for metronidazole and 90 % for ciprofloxacin in just 12 min. Furthermore, the ZnO NPs effectively removed 84 % of Toluidine Blue and 77 % of Congo red after 120 min, while ZnO/Ag NCH enhanced degradation rates to approximately 90.5 % for Toluidine Blue and 86 % for Congo Red. This research highlights the significant physicochemical properties and novel synthesis methods employed, positioning these sustainable nanomaterials as promising solutions for mitigating environmental pollution effectively.

In this research, composite materials were prepared by combining polypyrrole (PPY) and polyaniline (PAN) with Oryza sativa (OS). These biocomposites were utilized for the adsorption of Nitenpyram (insecticide), from aqueous solutions. The study involved the optimization of various process variables including contact time, pH, adsorbent dose and initial Nitenpyram concentration. The maximum sorption efficiency of OS for Nitenpyram was observed at pH 2, biosorbent dose of 0.05 g, an initial Nitenpyram concentration of 125 mg/L and contact time of 30 min. To analyze the Nitenpyram adsorption process, the adsorption data for OS and its composites (OS-PPY and OS-PAN) were subjected to equilibrium isotherms and kinetics models (pseudo-first and pseudo-second-orders). The Langmuir isotherm and pseudo-second-order explained the Nitenpyram adsorption data. Furthermore, the feasibility of the adsorption was evaluated by employing thermodynamic studies. The outcomes of the study demonstrated the promising efficiency of the synthesized biocomposites for Nitenpyram removal, which was 37.03, 43.0 and 35.71 (mg/g) in the case of OS, OS-PPY and OS-PAN composites. These findings suggest that the composites have promising potential for the removal of pesticides from wastewater, contributing to the development of effective strategies for environmental remediation.

In this study a low cost and easily available Black Poplar Sawdust ( Populus nigra L.) was converted into an efficient adsorbent for the removal of acetamiprid (AMR) and imidacloprid (ICR) pesticides from aqueous solutions. The effect of adsorption effecting parameters including initial pesticides concentration, variations in the adsorbent amount, time of contact, and pH were investigated to understand the adsorption process of both pesticides. Further the kinetic, thermodynamic, and isotherm models were used to get an insight into the process of adsorption taking place. The results of the study suggested that the isotherm data align effectively with both the Langmuir and Temkin isotherm models (both pesticides). The maximum adsorption capacity ( q m ) for AMR was found to be 25.22 mg g −1 , while for ICR, it was 25.65 mg g −1 . Furthermore, the adsorption kinetics were best described by the pseudo-second-order model with value of R 2  = 0.9934 & 0.9964 respectively for AMR and ICR. The thermodynamic analysis confirmed the spontaneity and feasibility of the adsorption process, evident from the negative ∆ G ° values at different temperatures. The thermodynamics parameter values also suggested that the adsorption process is physisorption and exothermic due to the negative ∆ H ° value. From the results it was concluded that the devised adsorbent could be effectively used in reclamation pesticides contaminated water subjected to further verifications through testing against other pesticides.

In this investigation, composites consisting of polypyrrole (PPy), polyaniline (PAN), and sodium alginate combined with rice husk (RH) biomass were fabricated, utilizing them as adsorbents for naphthalene. The optimization of key process variables, including pH, pesticide concentration, composite dosage, contact time, and temperature were systematically undertaken to enhance the removal efficiency of naphthalene. Notably, the composites exhibited promising efficacy in adsorbing naphthalene, with native rice husk and PPy/RH (at pH 4), PAN/RH (at pH 5), and Na-alginate/RH (at pH 6) displaying the highest removal rates. Optimized conditions for composite dosage, temperature, and contact time were determined as 0.05 g, 30 °C, and 90 min, respectively, ensuring efficient removal of naphthalene. The adsorption capacities for naphthalene were found to be 22.04, 23.15, 23.89 and 21.67 (mg/g) for RH, PAN/RH, PPY/RH and Na-alginate/RH, respectively. The Langmuir isotherm and pseudo-first-order kinetics models aptly described the adsorption process onto the composite material. The surface morphology and functional groups involved in the biocomposite formation were examined through scanning electron microscope (SEM) and Fourier-transform infrared (FTIR) techniques. These analyses confirmed that PPy, PAN, and Na-alginate composites with RH biomass exhibit high effectiveness in naphthalene removal, showcasing their potential application in the remediation of naphthalene from effluents.

Graphene oxide (GO) consists of many functional groups containing oxygen that helps in its chemical modifications. Thus, we have explored the synthesis, and corrosion inhibition application of n -butylamine ( n BA) functionalized GO, i.e., GO- n BA for N80 steel in the acidizing environment (15 % HCl). NMR and TEM characterized the GO- n BA. The performance of GO- n BA was evaluated via chemical and electrochemicals methods that are supported by surface examination techniques. The PDP results supports the mixed nature of protection ability of GO- n BA. Additionally, the excellency of GO- n BA is confirmed by the value of 93.93 % efficiency. The surface study furthermore represents smooth texture with the addition of GO- n BA. The computational analysis reveals excellent inhibitive performance of GO- n BA.

The current study deals with the theoretical enquiries of 1-acetyl-4-piperidinecarboxylic acid, a derivative of piperidine. The moiety of piperidine has extensive spread of usages in the field of pharmacology. Employing DFT techniques, theoretical analysis on the caption compound was performed and optimised molecular structure was obtained. Energy gap between HOMO and LUMO along with global reactivity parameters, NLO behaviour, molecular electrostatic potential studies were computed and analysed for the heading compound in gaseous & solvent phases (methanol, ethanol and acetone). On the chemical in the title, topology research such as ELF, LOL and RDG were conducted in different phases. Electron2013hole analysis on excited states was executed. The TD-DFT methodology has been used to assist in the scrutiny of the UV–visible spectra in dissimilar solvents. The energy of interaction and densities of electron of acceptor and donor bonds were computed using NBO research. To confirm the reactive sites in the molecule, Fukui functions were accomplished. Additionally, docking studies against antithrombotic targets were achieved employing autodock tools and drug-like characteristics were also discovered. The steadiness of the targeted proteins has also been projected using Ramachandran plots.

Halogen bonds find application in supramolecular chemistry, DNA Holliday junction, drug design, organic catalysis and various other fields. Coumarin derivatives are high in demand due to their application in photochemotherapy, drugs and other cancer treatments. Halogenated coumarins are widely known for their biological activities. There exists a competition between the halogen bond and hydrogen bond in singly hydrated halogenated coumarins. The competition between hydrogen and halogen bonding interactions in 3-halogenated 4-hydroxyl coumarin [coumarin derivative; halogen, X = F ( A ), Cl ( B ), Br ( C ), I ( D )] with water molecule in the corresponding binding regions C3–X and C2=O4 is studied. This study was conducted using PBE0 D3BJ with augmented correlation consistent basis set in order to include the diffuse functions. Improved findings for non-bonded distances and much more distinct intramolecular effects were obtained using BJ-damping. In the singly-hydrated systems, the water molecule forms a hydrogen bond with C2=O4 in all the halogenated molecules, whereas halogen bonding between the water oxygen and C2–X exists only in the case of X = Br ( C ) and I ( D ). The absence of a halogen-bonded structure in singly-hydrated chlorine and fluorine substituted coumarin derivative is therefore attributed to the competing hydrogen-bonding interaction with C2=O4. RDG scatter plot as well QTAIM analysis implied that halogen bond exists between water molecule and the coumarin derivative. Further, the most modern local energy decomposition (LED) analysis of intermolecular interaction was also studied using DLPNO-CCSD(T). Finally, ab initio molecular dynamics was also performed.

Chemical warfare agents (CWAs) are very toxic and dangerous to all forms of life. With the purpose of protecting environment and human health, it is essential to identify and eliminate these threats quickly and effectively. B38 nanocage as a sensor is rarely discussed therefore the detection of harmful CWAs (phosgene and thiophosgene) by using the B38 nanocage has been examined using density functional theory (DFT) parameters. Optimized geometries, adsorption energies, NCI, NBO, FMO and QTAIM studies have been used to analyze the interactions between CWAs and the B38 nanocage. The adsorption energy values indicate that CWAs are adsorbed on the B38 nanocage in a stable manner and the reaction is exothermic. The complex T-S@B38-B have the greatest conductivity, lowest stability and maximum sensitivity due to its narrow energy gap of 1.9648 eV while complex T-S@B38-6r, with the highest energy gap of 1.9988 eV is the most stable. The global reactivity parameters indicate that the complex T-S@B38-B has the highest electrophilicity index, the lowest chemical hardness and the highest chemical softness and resultantly leads to highest sensitivity. Van der Waals forces are present between the B38 nanocage and CWAs as shown by NCI and QTAIM studies. The formation of new energy level in PDOS of B38 results into the interaction of CWAs with the surface of B38. Nanocage sensing capacity is evaluated by measuring E g value, sensitivity and recovery time of the complex. B38 has the highest sensitivity and shortest recovery time for T-S@B38-B and P-Cl@B38-B complex with 5.90 × 10 −3 and 2.78259 × 10 −12  s values which results the B38 nanocage is more effective sensor for detecting CWAs. Consequently, B38 nanocage is recommended as fine future sensor for the sensing of phosgene and thiophosgene.