Journal of Cluster Science最新文献

Here we present adsorption and decomposition behaviour of sarin, a nerve gas molecule, on Zn₁₂O₁₂ and Cu₁₂O₁₂ cluster, as representative model for ZnO and CuO surface, using DFT formalism. LCAO-MO based approach has been adopted in the present study. For both the cluster systems investigated, sarin is found to interact with these clusters via dative bond involving lone-pair of phosphoryl oxygen as donor and Zn/Cu atom as acceptor. Sarin is found to undergo decomposition on these clusters via dissociation of O–isopropyl bond. The intrinsic reaction coordinate (IRC) analysis was performed for characterizing the transition states associated with decomposition of adsorbed sarin on Zn₁₂O₁₂ and Cu₁₂O₁₂ clusters. Gibbs free energy of activation (ΔG^ǂ) for decomposition of sarin is estimated to be 31.62 and 28.30 kcal/mol, for Zn₁₂O₁₂ and Cu₁₂O₁₂ clusters respectively. Our studies indicate that though decomposition of sarin on these substrates is thermodynamically favourable, the reaction rate of sarin decomposition is slow at room temperature. Thus implying requirement of higher temperature for the decomposition reaction, to be kinetically feasible.

Nanotechnology has displayed widespread application across various sectors due to the unique properties of nanomaterials, particularly nanoparticles (NPs). Tin dioxide (SnO₂) semiconductors have garnered significant attention for their exceptional electrical, optical, and biological properties, which differ considerably from their bulk counterparts due to quantum confinement effects. This review focuses on the biomedical applications of SnO₂ NPs, highlighting their roles in antibacterial, antioxidant, and antifungal activities. The enhanced antibacterial efficacy of SnO₂, especially when doped with transition metals, is attributed to its ability to generate reactive oxygen species that disrupt bacterial cell membranes. The review also discusses the mechanisms underlying these activities, the influence of doping and synthesis methods on the properties of SnO₂, and the potential of SnO₂ NPs in drug delivery, biosensing, and tumor targeting. Although SnO₂ demonstrates significant potential in nanomedicine, challenges such as optimizing biocompatibility and stability still remain. The article concludes by proposing future directions for developing and applying SnO₂-based nanomaterials in biomedical fields.

Carbendazim, a widely used benzimidazole fungicide, poses significant environmental and health risks, necessitating sensitive analytical methods for its determination in food and environmental samples. A novel dual-emission iron and nitrogen co-doped carbon dots nanozyme with fluorescent bands at 440 nm and 522 nm was developed, functioning simultaneously as both ratiometric probe and peroxidase mimic. The nanozyme catalyzes 3,3’,5,5’-tetramethylbenzidine oxidation in hydrogen peroxide presence, generating blue oxidized 3,3’,5,5’-tetramethylbenzidine that quenches the 522 nm emission while 440 nm serves as internal reference. Carbendazim scavenges reactive oxygen species, suppressing oxidized 3,3’,5,5’-tetramethylbenzidine formation and restoring 522 nm fluorescence, producing a self-calibrating fluorescence ratio immune to environmental variations. Additionally, the reduction of oxidized 3,3’,5,5’-tetramethylbenzidine color upon carbendazim addition enables colorimetric detection. Kinetic studies revealed excellent peroxidase-like activity with Michaelis-Menten parameters. The dual-mode sensing platform achieved linear responses of 3.0–18.0 ng/mL (colorimetric, limit of detection = 1.25 ng/mL) and 1.0–38.0 ng/mL (fluorometric, limit of detection = 0.64 ng/mL) for carbendazim detection. Successful application to fruit and water samples demonstrated excellent accuracy with recovery rates of 96.89–102.00%, representing the first integration of carbon dots-based peroxidase mimicry with ratiometric fluorescence detection for carbendazim analysis.

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Creating outstanding Type I heterostructures with improved catalytic characteristics is crucial for addressing the environmental pollution derived from pharmaceutical contamination. In this work, we introduced a robust Bi₇O₉I₃/Bi₄O₅Br₂ heterojunction prepared by facile hydrothermal integrated with physical sonication to degrade the levofloxacin (LEV) antibiotic under photocatalytic and piezophotocatalytic reactions. The optimized Bi₇O₉I₃/Bi₄O₅Br₂-25% exhibited eminently promoted photoactivity with 91.5% of LEV degradation in 60 min. The enhanced LEV decomposition can be ascribed to acceleration of charge separation by Type I heterojunction, expanding the light utilization, and formation of internal electric field. Moreover, the optimized Bi₇O₉I₃/Bi₄O₅Br₂-25% revealed super piezophotocatalytic activity under ultrasound vibration and LED irradiation with an LEV degradation rate of 0.12429 min⁻¹, exceeding both photocatalytic and piezocatalytic reactions by 3.17 and 5.79 times, respectively. This indicates the ability of Bi₇O₉I₃/Bi₄O₅Br₂-25% to work to deform under mechanical stress to establish an internal piezoelectric field, synergistically reinforcing the photocarrier transportation with the Type I mechanism. Furthermore, the developed Bi₇O₉I₃/Bi₄O₅Br₂-25% hybrid demonstrated excellent efforts in degrading a broad range of antibiotics, including tetracycline (TC), norfloxacin (NOR), and ciprofloxacin (CIP). Besides, the effect of various operational conditions, such as inorganic anions, solution pH, and trapping agents, was systematically examined to further explain the photocatalytic mechanism. Our study introduces an economic and energy-efficient strategy for the rapid photocatalytic degradation of LEV antibiotics, opening an encouraging path for solar-driven photocatalysis using a Type I heterojunction system.

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A bionanoparticle was fabricated using a facile one-pot green synthesis assisted through Hydrothermal Carbonization and evaluated for its potential as a catalyst in Advanced Oxidation Processes (AOPs) for wastewater treatment. Bio-wastes like onion peel, corn husk and groundnut shell has been employed for green synthesis of Copper-Chitosan bionanoparticles which were characterised for their optical, physical and structural properties with the available technologies to study their composition. The onion peel extract undergone Carbonization along with Chitosan during the Hydrothermal Carbonization process, has augmented the bionanoparticle to function as a visible light active photocatalyst. The synthesized materials were utilized for the degradation of dye and drug using the AOP like Photocatalysis, Fenton-like and Photo-Fenton process. The onion peel extracts aided bionanoparticles excelled in degrading Methylene Blue dye under 15 W LED, achieving 95.9% efficiency in 120 min. Additionally, it functioned as a Fenton-like catalyst, degrading Methylene Blue dye in 60 min with 96.2% efficiency, and as a Photo-Fenton catalyst, achieving 98.1% efficiency in 25 min. Since the catalyst had higher efficiency in short time for Photo-Fenton degradation, it has been optimized by adjusting parameters such as concentration of catalyst and dye, as well for varied pH levels. The catalyst achieved 90.7% efficiency during its fifth stability cycle study. For Rifampicin drug degradation, the observed efficiency was 97.1% in 70 min. This work provides a green way of synthesizing bionanoparticles and its utilization towards the waste water treatment towards degrading the emerging pollutants.

Polyacrylamide (PAM) hydrogels are biocompatible, highly swellable, tunable, and cost-effective, making them attractive for biomedical and industrial applications. They have been used in cartilage repair, drug delivery, magnetic biosensors, and wound dressings. This review focuses on magneto-responsive PAM ferrogels grafted with magnetic nanoparticles (MNPs) and outlines their design strategies, including in-situ precipitation, blending, and grafting-onto methods. The review further discusses therapeutic applications, such as targeted drug delivery, cell biology studies, tissue engineering, and soft actuators. Recent studies are critically examined to highlight how different design approaches influence nanoparticle encapsulation, bonding, mechanical properties, and overall hydrogel performance. The effects of these strategies on cell survival, migration, and proliferation are also summarized, demonstrating the clinical potential of PAM ferrogels. Finally, the review considers future directions, emphasizing the potential of magnetic PAM ferrogels as versatile biomaterials bridging laboratory research and industrial or clinical applications, and identifies key challenges for their translation into practical biomedical technologies.

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A series of heterometallic carboxylate complexes [Co₂Ln(NO₃)(piv)₆(bpy)₂] (Ln = La (1), Eu (2), Gd (3); piv is pivalate-anion, bpy is 2,2′-bipyridine) was synthesized and characterized by means of single crystal as well as powder X-ray diffraction. Compounds 1 and 2 are field-induced single molecule magnets in which slow magnetic relaxation mainly attributed to the Raman and quantum tunneling of the magnetization (for 1) or Raman and direct (for 2) mechanisms which is typical for five-coordinated Co(II) ions. Compound 3 does not show single molecule magnet behavior.

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Wound healing remains a significant clinical challenge, particularly in chronic and non-healing wounds where conventional treatments often prove inadequate. Improving bioactivity and biocompatibility presents promising avenues for incorporating smart technology into therapeutic approaches. Such enhancements are critical for addressing limitations associated with wound healing strategies. Traditional therapies often show limitations due to their lack of adaptability to diverse wound types and pathological situations, leading to a higher risk of infection and delayed healing. Nanotechnology offers the potential to revolutionize traditional wound care by utilizing nanomaterials that possess remarkable properties, such as increased surface area, enhanced reactivity, and the ability to be tailored for specific therapeutic purposes. Inorganic-based nanomaterials have recently emerged as promising candidates to revolutionize wound management due to their unique physicochemical properties and therapeutic functionalities. This review explores the latest advancements in metal and metal oxide nanoparticles, such as silver, gold, zinc oxide, titanium dioxide, and cutting-edge materials like MXenes, which exhibit broad-spectrum antimicrobial activity, anti-inflammatory effects, and the ability to stimulate tissue regeneration. Despite these promising developments, challenges such as toxicity and limited biodegradability should be addressed before clinical translation can be fully realized. By critically examining current research and highlighting innovative approaches, this review underscores the transformative potential of inorganic nanomaterials in next-generation wound healing therapies and identifies key opportunities for future exploration.

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The continuous discharge of organic dyes into water bodies has adverse effects on the environment and human health. The primary objective of this research was to prepare a novel biocatalyst by modifying green synthesized NiO/TiO₂ nanocomposites (NCs) with chitosan (Cts) biopolymer. NiO/TiO₂ NCs were successfully fabricated via green route utilizing an extract of Hyssopus officinalis plant. X-ray diffraction (XRD) analysis confirmed the crystalline structure of the synthesized materials. The successful deposition of HO-NiO/TiO₂ on the surface of Cts was observed by field emission scanning electron microscopy (FESEM) analysis. Energy dispersive X-ray (EDX) and elemental mapping (MAP) analyses demonstrated the presence of Ni, Ti, O, C, and N elements in the HO-NiO/TiO₂@Cts NCs. The functional groups of NCs were characterized by Fourier transform infrared (FTIR) analysis. The specific surface area and band gap value of the HO-NiO/TiO₂@Cts NCs were determined by Brunauer-Emmett-Teller (BET) and diffuse reflectance spectroscopy (DRS) analyses, respectively. Compared to HO-NiO/TiO₂, the HO-NiO/TiO₂@Cts NCs demonstrated better visible light photocatalytic activity for bromocresol green (BCG) and safranin O (SO) degradation, which could be attributed to the potential effect of Cts polymer. Addition of Cts improved the photocatalytic performance of HO-NiO/TiO₂, because it increased its surface area, enhancing the light-harvesting ability, and boosting the adsorption capacity. Under optimum reaction conditions, the photocatalytic efficiency of BCG by HO-NiO/TiO₂ and HO-NiO/TiO₂@Cts NCs, after 50 min of light, were 73% and 99%, respectively, while that of SO, after 120 min of light, were 61% and 87%. The rate constant values of HO-NiO/TiO₂ and HO-NiO/TiO₂@Cts NCs for BCG were calculated to be 0.0207 min⁻¹ and 0.0806 min⁻¹, respectively, and for SO 0.0068 min⁻¹ and 0.0151 min⁻¹, respectively. Reusability and regeneration studies showed the effectiveness of HO-NiO/TiO₂@Cts in degrading BCG and SO across multiple test cycles. The photocatalytic degradation mechanism was elucidated based on the scavenger experimental result. Overall, the sustainable and eco-friendly fabrication process of HO-NiO/TiO₂@Cts NCs, coupled with its outstanding capability to degrade cationic and anionic dyes, offers remarkable potential in wastewater treatment systems.

NiO/CeO₂/MoS₂–MoO₃ heterostructured photocatalysts were synthesized via a hydrothermal method and evaluated for photocatalytic hydrogen evolution from formic acid under UV and visible light irradiation. The design strategy integrated oxygen vacancies in CeO₂, sulfur vacancies in MoS₂, and the electron-trapping capacity of Ni/NiO to enhance charge separation and light harvesting. Four compositions (NCM-145, NCM-334, NCM-352, NCM-523) with varied Ni, CeO₂, and MoS₂/MoO₃ mass ratios were comprehensively characterized using TEM, SAED, XRD, UV-DRS, PL, Raman, and XPS analyses. Among these, NCM-334 (3 wt% Ni / 3 wt% CeO₂ / 4 wt% MoS₂) achieved the highest hydrogen production rate (386 µmol g⁻¹ h⁻¹) under UV light, sustained notable activity under visible light, and exhibited an optimal band gap (3.17 eV), high crystallinity, and efficient electron–hole separation. PL confirmed reduced recombination, and XPS verified the presence of Ni²⁺, Ce⁴⁺/Ce³⁺, and Mo⁴⁺/Mo⁶⁺ species contributing to redox activity. The optimized NCM-334 achieved a conversion of 91.7% and selectivity of 94.4%, underscoring the critical role of compositional tuning in heterostructure catalysts for sustainable hydrogen production from formic acid.

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