Journal of The Chinese Chemical Society最新文献

A sustainable upcycling strategy for fabricating high-performance supercapacitor separators was established using cellulose fibers derived from waste newspaper. The recycled cellulose substrate was conformally coated with Parylene C via chemical vapor deposition (CVD) to enhance mechanical durability, chemical resistance, and electrochemical functionality while preserving its porous fibrous network. Morphological, chemical, and surface analyses confirmed that the vapor-phase polymer coating uniformly encapsulated the cellulose fibers without structural collapse, improving inter-fiber connectivity and surface hydrophobicity. Fourier-transform infrared spectroscopy verified the coexistence of functional groups from both the cellulose backbone and the Parylene C film, indicating successful surface modification. Electrochemical evaluations demonstrated improved charge storage capacity, reduced internal and interfacial resistances, and enhanced ion transport characteristics compared to a commercial polyethylene separator. These findings underscore the effectiveness of polymeric surface engineering on recycled cellulose substrates in producing environmentally friendly and structurally robust separator membranes, offering a viable route for next-generation energy storage components by integrating material sustainability with electrochemical reliability.

Binders are crucial for polymer-bonded explosives (PBX), directly impacting their properties. While synthetic polymer binders perform well, their high cost limits large-scale application. In contrast, natural rubber offers abundant availability and low cost as an alternative binder, significantly reducing preparation costs. This study employed molecular dynamics methods to systematically investigate the physical compatibility between natural rubber and various plasticizers. It also quantitatively analyzed how plasticizer content affects the glass transition temperature (T_g) and mechanical properties. Results indicated that dioctyl sebacate (DOS) had the best compatibility with natural rubber. Furthermore, the system's T_g decreased significantly with increasing plasticizer content. Both the bulk modulus (K) and shear modulus (G) decreased, though K's reduction was less pronounced than G's. This resulted in an increase in the K/G ratio and Poisson's ratio. This phenomenon indicates that plasticizers significantly enhance natural rubber's ductility by weakening intermolecular forces and reducing friction between molecular chains. Simultaneously, the lowered T_g increases material flexibility, thereby improving impact resistance. This study provides valuable guidance for developing low-cost, high-performance PBX binder systems.

E. Ozturk, N.O. Kalaycioglu, E. Uzun, Photo and thermo-luminescence properties of Mn⁴⁺, Ce⁴⁺ and Sm³⁺ in MgAl₂Si₂O₈ phosphor, J. Chin. Chem. Soc. 2016, 63, 213–218. https://doi.org/10.1002/jccs.201400365

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The present study introduces an expedited, economical, and ecofriendly synthetic approach toward ZnFe₂O₄ MNPs using Dalbergia sissoo plant leaves extract under microwave irradiation. The extract is a multifunctional agent that reduces, stabilizes, and control the size. ZnFe₂O₄ NPs were duly characterized by various advanced physiological characterization techniques, viz. FTIR, UV–Vis, TGA, FE-SEM, and XRD. These nanoparticles exhibited remarkable photocatalytic degradation capabilities for various organic dyes, namely Methylene Blue, Rhodamine B, Hydroxy Naphthol Blue, and Brilliant Green. The catalytic activity may be attributed to the optical band gap estimated at 1.9, 2.14, and 2.43 eV. The percentage degradation of the above dyes ranges from 99% to 54% in just 20 minutes. The same catalyst was reverted and reused at least 5 times without appreciable loss in efficacy. Thermal stability up to 600°C supports its robust nature and applicability at high temperatures.

Copper nanoclusters (CuNCs) are emerging luminescent materials recognized for their biocompatibility, small size, and low cost. However, their weak photoluminescence (PL) and poor stability limit practical applications. This review discusses recent advances in tuning the emission properties of CuNCs with a specific emphasis on bimetallic approaches involving silver (Ag) and gold (Au). The underlying mechanisms, including ligand-to-metal charge transfer (LMCT), ligand-to-metal–metal charge transfer (LMMCT), and metal–metal interactions, are also examined, affecting the production of photoluminescent nanoclusters. Bimetallic systems show enhanced PL efficiency, spectral tunability, and mechano-thermochromic behaviors. This paper introduces new discussions on photoluminescent inks where bimetallic NCs have enabled multicolor and high-resolution ink formulations. A comparative table of quantum yields and emission properties across these studies is presented to provide insights into their relevance for functional applications such as luminescent ink applications.

This study reports on the catalytic enhancement to the hydrogen generation of aluminum–water reactions facilitated by carbon-modified aluminum hydroxide (Al[OH]₃) synthesized using various carbon materials, including graphite, carbon black, and activated carbon black. Comparative analysis revealed that graphite and activated carbon black, in synergy with Al(OH)₃, significantly boost hydrogen production rates. The study underscores the pivotal role of carbon material structure and surface properties in reaction efficiency. The results suggest that graphite and activated carbon black assist in the formation of a more active Al(OH)₃ catalyst. Long aging time or high concentration of starting precursor results in an inferior catalytic power of Al(OH)₃. Notably, a reduced activation energy of the Al/water reaction was obtained when graphite is incorporated with the Al(OH)₃ catalyst.

This work explores the fundamental physical properties of CeAgO₃ and CeWO₃ perovskite materials using advanced computational methods. To investigate structural aspects, the Generalized Gradient Approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) formulation was used, while electronic and transport behaviors were examined using the modified Becke–Johnson potential (TB-mBJ). Mechanical stability was assessed by evaluating the elastic constants, confirming the robustness of both compounds. The analysis of electronic band structures and density of states revealed a metallic nature for these oxides. Furthermore, magnetic studies indicated appreciable magnetic moments in both CeAgO₃ and CeWO₃. Importantly, thermoelectric performance analysis highlighted a high-power factor, underscoring the strong potential of these compounds in energy conversion technologies.

Devices employing double perovskite semiconductors have gained attention due to their favorable properties, including a compositionally and chemically stable crystal structure. This study utilizes density functional theory (DFT) and employs the full-potential linearized augmented plane-wave (FP-LAPW) approach to examine the electrical, structural, thermoelectric, optical, and mechanical characteristics of Li₂ScCuX₆ (X = Cl, Br, and I) double perovskite halides. The research focuses on evaluating optoelectronic and thermoelectric device characteristics. The stability of the anticipated compounds in cubic phase was validated using the octahedral factor and Goldsmith tolerance factor. Furthermore, to validate their thermodynamic and dynamic stabilities, we evaluated the formation energy and AIMD simulation technique. TB-mBJ potential was utilized to calculate the electronic, optoelectronic, and thermoelectric characteristics. The analysis of the electronic band structure indicates an indirect band structure semiconducting characteristic, with band gap values of 1.71 eV for Li₂ScCuCl₆, 1.70 eV for Li₂ScCuCl₆, and 1.62 eV for Li₂ScCuCl₆. The optical characteristics present low reflectivity and elevated light absorption coefficients (10⁴ /cm²) within the visible spectrum. Their spectral response spans the ultraviolet to visible range, rendering them suitable for usage in solar cells and optoelectronic devices. The mechanical stability is validated by the Born–Huang stability criteria. The ductility of all analyzed perovskites is confirmed by Pugh's ratio, Cauchy pressure, and Poisson's ratio. BoltzTraP code was utilized to calculate the Seebeck coefficient, thermal conductivity, and electrical conductivity. The results demonstrate that Li₂ScCuCl₆, Li₂ScCuBr₆, and Li₂ScCuI₆ exhibit a significant figure of merit ranging from 0.39 to 0.49. The results suggest that the investigated double perovskite Li₂ScCuCl₆ is a promising candidate for photovoltaic, optoelectronic, and thermoelectric applications.

Developing effective perovskite solar cells requires hole transport materials (HTMs) with affordable manufacturing, strong charge mobility, and high efficiency. The four novel HTMs (Qx1-TPA–Qx6-TPA) generated by different acceptor engineering of OMeTPA donor were analyzed in this study to establish their structural and photophysical characteristics. Our results demonstrated the effective coherence of the newly proposed HTMs regarding charge excitation and transmission qualities that are ideal for ultrafast hole mobility. A time-dependent density functional theory was also employed to assess the optical characteristics, such as the emission and absorption spectra. The findings demonstrate that the functionalized HTMs with acceptor groups exhibit proper alignment of the HTM/Perovskite bands, with smaller Stokes shifts (10–24 nm), less absorption in the visible region (≤434) with minimal overlap against the perovskite layer, and deeper HOMO levels (−4.42 to −4.55 eV). These attributes suggest appropriate photophysical properties for effective solar cells. The investigated HTMs show reduced reorganization energy of the hole (0.113–0.146 eV), which indicates robust hole mobility. Additionally, improved solubility and surface-wetting qualities are implied by greater negative solvation-free energy values (−21.68 to −40.81 kcal/mol). This study expands our knowledge of push–pull molecular engineering for diverse HTMs, which hold great potential for effective and useful application in PSCs.

Despite the substantial success of drug delivery via the transdermal route over the oral route (e.g. noninvasiveness, circumvented first-pass metabolism), the presence of stratum corneum is the biggest hurdle and impedes resilience toward the absorption of therapeutics via transdermal routes; thus, a nanotherapeutic approach is needed for overcoming it. The current research focused on quality-by-design (QbD)-based optimization of metformin (MTH) loaded silver nanoparticles (AgNPs). Polyvinyl pyrrolidone (PVPK30)- capped AgNPs was synthesized by a chemical reduction technique and optimized via 3² factorial design for the topical delivery of MTH. The developed NPs were characterized for Fourier transform infrared spectroscopy (FTIR), particle size (PS), zeta potential (ZP), polydispersity index (PDI), transmission electron microscopy (TEM), and energy-dispersive X-ray (EDX). The surface plasmon resonance (SPR) for AgNPs was observed at 431 nm via UV spectrophotometry due to a combined oscillation generated by free electrons of AgNPs, and was equally confirmed by EDX, resulting in elemental distribution with a specific peak (at 3.0 keV). The optimized batch of AgNPs (F0) and MTH-loaded AgNPs (MTH-AgNPs) (M3) revealed a PS of 161.9 and 89.98 nm, ZP of −40.2 and −33.0 mV, and PDI of 0.445 and 0.288, respectively. The drug was further subjected to its in-silico pharmacokinetics study followed by toxicity evaluation (for MTH and AgNO₃). The developed hydrogel containing NPs denoted substantial drug permeability (94.53% over a period of 5 h) via goat skin mucosa. The MTH-AgNPs-loaded gel showed immense potential for altering skin disorders, nullifying modern-day healthcare challenges.