Volume 237, Issue 10

Owing to the confinement of ZnO in the photocatalytic application: the wide bandgap, the rapid photogenerated carriers recombination, and the expensive cost for the catalyst separation from the wastewater, the p-n heterojunction of NiFe 2 O 4 magnetic phase and ZnO is considered to improve the photocatalytic efficiency and the catalyst separation by the external magnetic. The NiFe 2 O 4 /ZnO composites with 0–12 wt% of NiFe 2 O 4 were prepared by an ordinary process and characterized using XRD, Raman, SEM, EDS, TEM, HRTEM, UV–Vis spectroscopy, and PL techniques. The Raman spectra confirm the crystallinity of ZnO and NiFe 2 O 4 , including their defects. As increasing NiFe 2 O 4 incorporation, the crystallite size of ZnO phase depicts a lower value with changing from 53.14 to 40.49 nm, whereas NiFe 2 O 4 phase reveals a greater value of 60.61–141.55 nm. The dislocation density, lattice constants, and atomic coordinates are also discussed in terms of ion diffusion. The morphology analysis reveals ZnO particles on the surface of NiFe 2 O 4 microcrystals, confirming the p-n heterojunction formation. The energy bandgap of the as-synthesized samples is in the range of 1.52–2.85 eV, suggesting to the visible light photocatalysis. The prominent PL spectrum indices the forming of Zn interstitial defect state. Under the visible light irradiation, the dye degradation was investigated as a result of the photoreduction percentage and catalyst dosage. With prepared by a facile process, 12 wt% NiFe 2 O 4 -loaded ZnO displayed the high methylene blue degradation of 96.96 % within 150 min under visible light irradiation, confirming an excellent photocatalyst. Due to the microstructural composite, the active surface site and the p-n heterojunction were elucidated as the principal mechanism for the difference in reaction time. The dye degradation was discussed in association with the structural constants, morphology, and defects.

Inadequate wastewater treatment infrastructure is a major environmental and public health concern worldwide. Industrial effluents containing organic pollutants such as dyes constitute a severe challenge due to their toxicity. Malachite green (MG) and methylene blue (MB) are two organic dyes that are widely used in textiles but also damage the environment. Herein, we report the fabrication of bismuth ferrite-coated nickel/nickel oxide foam (BFCNF) heterojunction photocatalyst via the dip-coating approach. The point of zero charge and the estimated surface area of BFCNF was observed to be 7.5, and 213.19  m 2  g −1 , respectively. Energy dispersive X-ray (EDX) spectra revealed the presence of Ni, O, Bi, and Fe elements in the BFCNF. The scanning electron microscopy (SEM) analysis revealed that BFCNF has a granular coarse surface morphology. The XRD anslysis showed that the average-crystallite size for Ni/NiO, BFO, and BFCNF was found to be 28, 1.00, and 1.00 nm, respectively. The catalyst revealed outstanding performance while degrading 97 % of MG dye at pH 6, and 98 % MB dye at pH 5, under visible light irradiation of 20 min. The chemical oxygen demand (COD) studies were also performed for both of the dyes. Notably, a negligible COD was observed for both of the dyes after 80 min. In a real industrial wastewater treatment study, the catalyst almost degraded 99 % of both dyes. Further, the catalyst revealed excellent stability during four and seven consecutive recycles tests for MB and MG dyes, respectively. The degradation process follows pseudo-first-order kinetics with correlation coefficients (regression analysis, R 2 ) of 0.949 and 0.974 for MG and MB, respectively. To the best of our knowledge, this is the first report on utilization of bismuth ferrite-coated nickel/nickel oxide foam based heterojunction photocatalyst. This work will trigger the development of highly efficient catalysts for efficient wastewater treatment.

Visible light active, highly stable, nontoxic, and efficient photocatalysts based on 1 %, 3 %, and 5 % Mn@Co 3 O 4 were synthesized and functionalized with reduced graphene oxide. The X-rays diffraction (XRD) spectroscopy and FT-IR spectroscopy were employed for structural and functional group studies. Under visible light irradiation, photocatalytic activities of 1 %, 3 %, and 5 % Mn@Co 3 O 4 /rGO nanocomposites were studied for the degradation of organic pollutant methylene blue. Almost 85.4 %, 90.2 %, and 93.4 % degradation of methylene blue were observed after 80 min with 1 % Mn@Co 3 O 4 /rGO, 3 % Mn@Co 3 O 4 /rGO, and 5 % Mn@Co 3 O 4 /rGO respectively. The prepared nanocomposites followed pseudo-first-order kinetic studies. Among all samples, the 5 % Mn@Co 3 O 4 /rGO showed maximum degradation of 93.4 % in 80 min. Moreover, 5 % Mn@Co 3 O 4 /rGO nanocomposite maintained its excellent dye degradation ability even after three cycles.

For the prevention of steel rebar corrosion in cement pore solutions, new ionic liquids with an imidazole base were tested using the polarization and mass loss methods. The structure of the cations of imidazole base ionic fluids with various derivatives makes them good mixed-type inhibitors by adsorbing them on steel bars to suppress both anodic and cathode processes. The best performance efficiencies recorded by mass loss and polarization methods at 100 ppm were 97.4 and 96.1 %, respectively. These results will motivate numerous researchers to continue their arduous research to identify new ionic liquids’ anti-corrosion properties in the field of concrete additives.

Catalytic effect of lead adatoms, deposited at under-potentials, in the oxidation of formic acid on platinum ruthenium alloys was discovered. With increasing the degree of coverage with the lead adatoms, the catalytic activity of Pt–Ru electrodes increases, reaches its maximum and subsequently decreases. No firmly adsorbed intermediates at the Pt–Ru surface were observed at the optimal coverage degree. Then, its catalytic activity is about 200 mV higher than that on pure Pt in the current density range of 10 −4  mA cm −2 to 10 −1  mA cm −2 . Two effects are responsible for the catalysis of formic acid oxidation. The lead adatoms decrease the number of assemblies of few adjacent free atoms of Pt, on which firmly bound intermediates should form. Positive residual charge of lead adatoms improves their interaction with oxy species, placed on the adjacent atoms of ruthenium. The established interaction stabilizes the energetic state of these oxy species causing the increase in their concentration. A larger concentration of the oxy species accelerates oxidation of firmly bound intermediates and thus releases the Pt atoms for the oxidation of subsequent molecules of formic acid.

Industrialization and urbanization have now become major factors in damaging different segments of the environment. Synthesis of novel nanomaterials for the removal of dyes and free radicals from aqueous medium has become a challenge for the researchers. The present work describes formation of novel-franklinite (ZnFe 2 O 4 ) nanoparticles (FNPs) which have been synthesized adopting economical route of green method using extracts of fresh and dried leaves of Coriandrum sativum . The fabricated NPs were characterized employing state of the art analytical techniques including UV-visible, FTIR, SEM and XRD. The nanocatalyst exhibited excellent catalytic properties for the degradation of eosin yellow up to 86 % in 22 min and 90 % in 16 min using zinc-ferrite NPs synthesized using dried and fresh leaves respectively. Antioxidant activity of ZnFe 2 O 4 in terms of DPPH and ABTS free radicals scavenging was also determined. Nanoparticles synthesized using fresh leaves exhibited better antiradical potential in comparison to NPs synthesized dried leaves. Therefore, synthesis of FNPs with active features can be achieved using extract of fresh plant. Franklinite NPs can be used as promising photocatalyst for the degradation of organic pollutants and scavenging of free radicals.

2,6-Dichlorobenzamide (BAM), 2-(trifluoromethyl)benzamide (TBAM), 2-(trifluoromethyl)benzoic acid (TBA), and 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA) are degradation by-products of fluopicolide and fluopyram fungicides. In this work, a detailed theoretical study of their different molecular, spectroscopic and thermochemical properties was carried out with different formulations of the density functional theory and high-level model chemistries. The mean values of −146.0 ± 6.3, −763.2 ± 6.3, −949.0 ± 6.3, and −919.4 ± 6.3 kJ mol −1 for the standard enthalpies of formation of BAM, TBAM, TBA and PCA, respectively, were derived for the first time at the G3MP2//DFT and G4MP2//DFT levels of theory (DFT = B3LYP, BMK, and B98). Additionally, a good agreement between formation enthalpies derived from isodesmic reaction approach and from Benson’s group additivity method was obtained.

Urinary tract infections persist as recurring maladies in human health, triggered by diverse bacterial species. The rise of antibiotic resistance necessitates novel therapeutic agents. This investigation delves into the experimental and theoretical exploration of three compounds—Methyl ganoderate B (A1), 12-acetoxy-15-hydroxy-3,7,11,23-tetraoxolanost-8-en-26-oic acid (A2), and 15-hydroxy-3,7,11,23-tetraoxolanost-8,20-dien-26-oic acid (A3)—via Density Functional Theory (DFT). Leveraging geometrical optimization, spectroscopic (FT-IR, LC–MS) analysis, electronic property studies in polar (water) and non-polar (cyclohexane) solvents, we uncover their solvent-dependent stability and reactivity. Quantum descriptors reveal A1’s elevated reactivity (−7.113 eV energy gap), while A2 showcases enhanced stability (−4.981 eV energy gap). Molecular docking investigations employing significant Escherichia coli adhesion proteins (PDB: 5LNE and 5LNE) spotlight the compounds’ superior binding affinities over the standard drug (sulfamethoxazole). ADMET studies unveil the compounds’ enhanced druglikeness against E. coli -caused urinary tract infections. Notably, predicted toxicity evaluation assigns A1, A2, and A3 LD50 values of 5000 mg/kg, 6802 mg/kg, and 500 mg/kg, respectively, aligning with toxicity classes 5, 6, and 4. Demonstrating non-hepatotoxic, non-cytotoxic, non-carcinogenic, and non-mutagenic attributes, this study underlines the substantial potential of the investigated compounds as robust agents against urinary tract infections.

Urinary incontinence and erectile dysfunction represent enduring adverse outcomes resulting from prostate cancer, a leading cause of global mortality. Given this critical context, there exists an imperative to explore efficacious therapeutic interventions. In this context, a comprehensive investigation of the potential roles of 4-(3ʹ-O-sulfate-4ʹ-hydroxyphenyl)-2-butanone (CDR1), 4-(3ʹ-O-sulfate-4ʹ-hydroxyphenyl)-2(R)-butanol (CDR2), and dihydrodehydrodiconiferyl alcohol 9-O-sulfate (CDR3) as agents for prostate cancer is of paramount importance. These compounds, extracted from the mangrove plant Acrostichum aureum , have been meticulously characterized through GC-MS, FT-IR, and NMR analyses. Detailed insights into the molecular structures, reactivity, bonding nature, and vibrational behaviors of these studied compounds were gleaned via rigorous examination at the DFT/B3LYP-GD3BJ/6-311+G (d,p) level of theory. Moreover, in-depth in-silico molecular docking investigations were conducted, delineating their potential as agents against castration-resistant prostate cancer. Electronic assessments underscored the reactivity of the studied compounds, while analysis of natural bond orbitals affirmed their stability, thus signifying their prospective utility as potent anticancer agents. The bioactivity and compatibility profiles of the investigated compounds in relation to cancer proteins were meticulously evaluated through molecular docking analyses, and the results were meticulously benchmarked against recommended drugs. Among the discernible outcomes, compound CDR3 emerged as a standout candidate, boasting binding affinities of −6.7, −8.6, and −6.4 kcal/mol, predicated on pivotal hydrogen bonding interactions, which inherently dictate the potency of a potential therapeutic agent. Importantly, CDR3 exhibits promising characteristics as an anticancer agent, surpassing its counterparts, and even the recommended drug dorlutamide, thus positioning it favorably for further consideration in prostate cancer treatment modalities.

Water pollutants especially alcoholic based aromatic compounds are documented as emergent water pollutants and caused serious health problems for all living organisms. It is a major challenge for all researchers to synthesize effective adsorbents to eliminate these water pollutants. For this purpose, two MOFs were synthesized and characterized using SEM, FTIR, EDX and PXRD techniques. These MOFs exhibited excellent adsorption capacity for resorcinol and adsorption process was spontaneous, endothermic and proceeds with physiosorption as confirmed using thermodynamics data (∆ H ads  = 30.473 kJ/mol). Furthermore, separation-factor value was in the range of 0.0238–0.1312 for 30–100 ppm resorcinol concentration which represents that adsorption process was favorable. Langmuir and Pseudo 2 nd order Models were best described which represented that chemisorption process also favored due to presence of –OH group and N-atom between adsorbent and adsorbate as well as monolayer adsorption-process is proceeded. Moreover, ion-exchange and electrostatic-interactions are the major interactions which are responsible for adsorption of resorcinol. Along with electrostatic-interactions, ion-exchange, hydrogen-bonding and π–π stacking/interactions are also accountable for adsorptive elimination of resorcinol. In summary we can conclude that MOFs are considered outstanding adsorbents for elimination of water pollutants to purify water, as water is very important for healthy life.