Journal of Inorganic and Organometallic Polymers and Materials最新文献

Herein this manuscript we demonstrate phytochemical screening results of different parts of common medicinal plants including Acacia nilotica buds, Acacia nilotica leaf, Syzgium aromaticum buds, Syzgium cumini leaf, Terminalia chebula dried fruit and Azadirachta indica leaves. Based on largest TPC and TFC, bud extract of Acacia nilotica was selected for microwave-assisted biological fabrication of silver nanoparticles (Ag-NPs). UV-Vis spectroscopy confirmed silver nanoparticles with a surface plasmon resonance between 410 and 460 nm. FTIR analysis indicated the existence of various bioactive compounds from extract capped the Ag-NPs which increased their stability. Crystallinity, lattice parameters, symmetry and average crystallite size (about 8.73 nm) of prepared Ag-NPs were examined by powder XRD. The spherical shaped Ag-NPs observed in TEM images further supported the size and crystallinity calculated on the basis of of powder XRD analysis. The Ag-NPs efficiently degraded IC dye (about 86.12%) at pH 3 and exhibited strong antibacterial activity against S. aureus and E. coli. This approach offers a quick, energy-efficient method for producing high-yield and uniformly sized nanoparticles. Thus, microwave-assisted synthesis proves advantageous due to its reduced reaction time, lower energy consumption and the production of stable, non-aggregated green nanoparticles with narrow size distribution and high yield.

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Our study employed the full-potential linearized augmented plane wave (FP-LAPW) approach within the density functional theory (DFT) framework to examine the fundamental characteristics of the Ba₂NbRhO₆ double perovskite. Our computed results align well with experimental measurements. The phonon dispersion relation confirmed the thermodynamic stability of Ba₂NbRhO₆, showing positive frequencies throughout. Structurally, the material is dominantly covalently bonded and mechanically predicted to be brittle. Electronic property analysis revealed an indirect band gap of 1.83 eV. The optical properties indicated a significant response in the ultraviolet and visible light spectra, with an absorption coefficient peaking at 200 × 10⁴ cm⁻¹ at 12 eV, an optical conductivity reaching up to 7575 ({Omega }^{-1}{text{cm}}^{-1}) at 5.35 eV, and a refractive index peaking at 3.3 at 3.4 eV. The material also exhibited a reflectivity of 0.74 at 13.5 eV. Thermoelectric properties, including power factor, electrical conductivity, and Seebeck coefficient, were also determined, with a notable Figure of Merit of 0.76 at room temperature and a power factor of 84.43 W K⁻² m⁻¹ s⁻¹ at 700 K. These results suggest that Ba₂NbRhO₆ has considerable potential for application in thermoelectric devices.

Recent advancements and developments in photovoltaic materials have made significant progress owing to the search for efficient and sustainable energy sources. Although lead halide perovskites have demonstrated impressive performance in solar cell applications, they face challenges such as environmental instability and lead toxicity. This study investigates several physical properties of two lead-free double halide perovskites, (Rb_{2}CuAsBr_{6}) and (Rb_{2}TlAsBr_{6}), and evaluates their potential for solar cell applications using density functional theory (DFT) within the Wien2k code and spectroscopic limited maximum efficiency (SLME) approach. The negative formation energy and Born criteria confirm the structural stability of both perovskites in the ideal cubic structure. Optoelectronic analyses reveal that (Rb_{2}TlAsBr_{6}), with a direct band gap of 1.51 eV, exhibits better photovoltaic characteristics compared to (Rb_{2}CuAsBr_{6}), which has an indirect band gap of 0.60 eV. Additionally, the SLME analysis shows that (Rb_{2}TlAsBr_{6}) achieves a higher SLME of approximately 31.4 %, compared to (Rb_{2}CuAsBr_{6}) which has a SLME of 7.44%. Moreover, the calculated thermoelectric properties show that (Rb_{2}TlAsBr_{6}) exhibits enhanced thermoelectric performance compared to (Rb_{2}CuAsBr_{6}). These findings highlight the potential of lead-free perovskites, particularly (Rb_{2}TlAsBr_{6}), for next-generation solar cell applications.

This study investigates the innovative applications of the [Zn₉(Cei)₆(Bimb)_*9]_n(Zn-MOF) metal-organic framework and its composite with melamine sponge (Zn-MOF@MS) in the domains of photocatalytic degradation and fluorescence sensing. The Zn-MOF@MS composite demonstrates exceptional performance in the photocatalytic degradation of Rose Bengal (RB) dye, achieving a high degradation rate under optimized conditions (pH 5, 10 mg/L RB concentration, 6 mg photocatalyst dosage, and 120-minute reaction time). Additionally, Zn-MOF exhibits notable fluorescence sensing capabilities, enabling the detection of 2-nitrotoluene (2NT) and sucrose at low concentrations, with detection limits of 0.298 ppm and 1.129 ppm, respectively. These results highlight the novel integration of Zn-MOF with a melamine sponge matrix, showcasing significant advancements in both environmental remediation and analytical chemistry. The study underscores the potential of Zn-MOF@MS as a versatile material with substantial implications for improving dye degradation processes and enhancing chemical sensing precision. This work advances the field by demonstrating the dual functionality of Zn-MOF materials and providing a robust platform for future research and technological development in environmental and analytical applications.

The structure optimization, nuclear magnetic resonance (NMR) shielding, optoelectronic and thermodynamic properties of 2D layered Ruddlesden-Popper halide perovskites (RP-HPs) Cs₂CdX₄ (X = Cl, Br, I) are computed using first-principles simulations. The crystal structure is composed of 2D [CdX₄]_n²ⁿ⁻ plane constructed by CdX₆ octahedral vertices and inorganic spacer cation (Cs⁺) separates the octahedral layers. At the valence band (VB) edge, X-p and Cd-p orbitals are strongly hybridized, which play a key role in the optoelectronic applications of these compounds owing to the excitation of their valence electrons to the conduction band (CB) with minimum photon’s energy. The pseudo-direct and tunable band gaps of the understudy 2D layered RP-HPs are well-suited for optoelectronic applications. The numerical values of Debye temperature illustrates that each compound excites with different Debye frequency, corresponds to the unit cell size and phonon’s wavelength. The specific heat capacity curves are consistent with equipartition theorem of classical mechanics and obey the Dulong-Petit law at high temperature. The positive entropy change (ΔS) spirits negative change in Gibb’s free energy (ΔG), confirming the stability of these materials. The isotropic chemical shift depends on Cd and halides coordinates therefore, Cd-δ_iso is decreases and X-δ_iso increases with the halide increments. The Cs-p, Cd-d, and X-s orbital play a key role in NMR shielding owing to their existence in lower VB.

The current research utilized first-principles calculations to investigate the physical characteristics of SrCfO₃ perovskite. These calculations were performed using the FP-LAPW method, which is a computational technique within the framework of Density Functional Theory. This method was implemented using the WIEN2k software package. In the study, the structural stability of the alloy was assessed using the Birch-Murnaghan equations of state. The key indicator used from these equations is the ground-state energy, which is a measure of the minimum energy configuration of the material’s atomic structure. In this research, it was found that the ground-state energy levels for the alloy was negative which indicates that the material is energetically stable in its current structural form. Electronic properties reveal the half-metallic nature of the alloy. We used the Debye quasi-harmonic model to investigate the thermodynamic properties of the alloy. The Boltz Trap code, integrated with WIEN2k software, was used to analyse the thermoelectric properties of the alloy. This analysis highlights SrCfO₃ as a promising candidate for thermoelectric applications, thanks to its high-power factor. This suggests it could potentially contribute to advancements in energy harvesting and waste heat recovery technologies.

Heavy metal ions contain highly toxic and non-biodegradable wastewater pollutants seriously contaminating the environment and affecting human health. Removal of heavy metal ions from the environment is a vital step towards the elimination of water pollution on a global scale. Therefore, in this study, cellulose was modified with L-cysteine, sodium alginate and polyethyleneimine to produce cellulose/sodium alginate /polyethyleneimine/L-cysteine composite hydrogel microspheres (WCMs/SA/PEI/L-Cys) in order to efficiently adsorb heavy metal ions. Co(II) and Ni(II) are successfully removed from water. After their production, the sorbents underwent examination using X-ray diffraction, scanning electron microscopy, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy (FT-IR), and Scanning electron microscopy (SEM). In addition, the investigation of the mechanism and adsorption characteristics of cellulose-modified gel microspheres WCMs/SA/PEI/L-Cys has been completed. The majority of the adsorption of contaminants by cellulose-modified gel microspheres WCMs/SA/PEI/L-Cys adhered to the Langmuir isothermal adsorption model and quasi-secondary kinetic model. The intra-particle diffusion model was adopted for improving the fitting of the adsorption process in the materials. It was indicated that the internal and external diffusion acted together to eliminate the contaminants from the materials. When exploring the decontamination mechanism of the materials using XPS, it was shown that the functional groups containing nitrogen, oxygen and sulfur play a key role in removing contaminants. For Co(II) and Ni(II), the highest adsorption capacities of the sorbent were 358 and 373 mg/g, respectively. The material exhibited robust stability and recyclability based on the regeneration experiment results, remaining stable after six adsorption cycles and retaining over 80% of the initial adsorption amount.

In the present work, intrinsic fluorescent zinc-based metal–organic framework (FMOF-5) was prepared and used for folic acid (FA) detection. The intrinsic emission of zinc-based MOFs without encapsulation and/or functionalization of the ligand and/or the MOF is not very common. Here, the intrinsic emission of FMOF-5 is triggered by the coordination-induced emission of weakly fluorescent organic ligand in the framework structure. FMOF-5 showed fluorescence emission at 440 nm when excited at 300 nm. Common characterization techniques were used to investigate the size, morphology, and optical properties of the FMOF-5. The fluorescence emission of the prepared MOF was quenched by the internal filter effect, which gives us an opportunity to design a novel on-off mode sensor for the detection of FA. The conventional fluorometric-based assay and the smartphone-assisted visual detection mode were developed and validated. The visual-mode linearity was from 30 to 270 µM with limit of detection about 4.3 µM. The on-off sensor was successfully applied for detection of FA in pharmaceutical formulations with excellent recovery and reproducibility. The visual on-off mode using intrinsic fluorescent MOFs is highly appealing for pint of care testing applications.

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The hydroxyapatite (HAp) nanoparticles were effectively engineered through a combination of ultrasonication and microwave techniques. This process significantly enhances the adsorbent’s specific surface area and particle size compared to microwave and other combinational techniques. The particle size of the adsorbent was effectively reduced to 30 ± 3 nm (length) and 10 ± 3 nm (width), with a crystallite size of 10 nm, an enhanced specific surface area of 105 m²/g. These modifications led to a significant acceleration in Cd²⁺ adsorption capacity, 195 mg/g at pH 7 in 20 min. The pseudo-second-order kinetic and Langmuir isotherm fitting confirm that Cd²⁺ adsorption occurs through chemisorption and that the adsorption is monolayer, respectively. The positive value of ΔH and the negative value of ΔG indicate that the adsorption of Cd²⁺ ions was endothermic and spontaneous, respectively. Very high and sustained regeneration efficiency was observed for HAp-UM (ultrasound and microwave treated HAp), 95% after seven regeneration cycles. The simple and rapid synthesis of HAp-UM demonstrates a drastic enhancement in Cd²⁺ ion removal capacity, making it a promising option for wastewater treatment.

The detection of spectroscopically silent metal ions is challenging due to their electronic configuration (d¹⁰). A practical approach to overcome this issue is the use of complex-based sensing platforms for metal ion detection. However, sensing using these ligand-based complexes occurs only in organic media, hindering their large-scale applications. Therefore, the current study aims to develop a biopolymer-based hydrogel composite for colorimetric sensing in aqueous medium. The meta-benziporphodimethene (m-BPDM)-modified carboxymethyl tamarind gum (CMTG)/polyacrylamide (PAM) hydrogel was developed via in situ incorporation of m-BPDM into hydrogel matrix. Solid-state UV-visible spectroscopy, FTIR, MXRD, and SEM characterized the m-BPDM-modified CMTG-based hydrogel composite. The as-synthesized m-BPDM-modified hydrogel was applied as a sensor for the colorimetric sensing of Zn^+ 2, Hg^+ 2, and Cd^+ 2 metal ions. It demonstrated a color change from pinkish red to dark blue in the aqueous solution of metal salts. The change in color of hydrogel upon contact with the metal solution was also validated by Solid UV-visible spectroscopy. Further, the impact of temperature, the concentration of heavy metal ions, solution pH on sensing time, and sensing of zinc ions in E. coli cells were investigated. The sensor’s performance was also assessed in industrial effluents to check its applicability in real-time applications. The quantitative determination of Zn^+ 2, Hg^+ 2, and Cd^+ 2 from industrial effluents was confirmed using atomic absorption spectroscopy (AAS). This suggests that synthesized hydrogel can be utilized as a sensor for the visual on-site detection of zinc, cadmium, and mercury metal ions in an aqueous medium.