Journal of Inorganic and Organometallic Polymers and Materials最新文献

In this study, we explore the structural, electronic, optical, and thermoelectric properties of rare-earth halide double perovskites Cs₂ErXCl₆ (X = Ag, Au) using the modified Becke–Johnson (mBJ) approach within the WIEN2k framework. The stability of both perovskites was confirmed through multiple stability parameters, including tolerance and octahedral factors, as well as their negative formation enthalpy values. The formation enthalpies of Cs₂ErAgCl₆ and Cs₂ErAuCl₆ are calculated as − 2.29 eV and − 2.0 eV, respectively, indicating their thermodynamic stability. Additionally, their tolerance factor values of 0.88 and 0.87 further confirm their structural stability. The mechanical properties demonstrated the stability of both perovskites, as they both satisfied the Born stability criteria. The Cauchy pressure values of 3.54 GPa for Cs₂ErAgCl₆ and 4.09 GPa for Cs₂ErAuCl₆ indicate ductile nature, with greater softness in Cs₂ErAuCl₆. The semiconductive nature for both HDPs is validated through band structures graphs with bandgap values of 1.07 and 1.50 eV for Cs₂ErAgCl₆ and Cs₂ErAuCl₆, respectively. Both materials show excellent optical transparency with low reflectivity, starting at 0.64 for Cs₂ErAgCl₆ and 0.53 for Cs₂ErAuCl₆, indicating their suitability for high-transmittance applications. As a result, the material system has a significant transmittance and could be utilized for high-transmittance application. Furthermore, thermoelectric results reveal p-type behavior in Cs₂ErAgCl₆ and n-type behavior in Cs₂ErAuCl₆ based on Seebeck coefficient trends. These findings highlight Cs₂ErXCl₆ (X = Ag, Au) as promising multifunctional materials for optoelectronic and thermoelectric technologies.

This paper presents three robust methods based on a Quantitative Structure-Property Relationship (QSPR) model. These methods are designed to effectively identify high-energy metal-organic frameworks (HE-MOFs) incorporating tetrazole ligands. The methods employ topology, spatial, and structural descriptors through multiple linear regression (MLR) models. The study highlights key physicochemical parameters of HE-MOFs, including density (ρ), enthalpy of formation (:{({Delta:}text{H}}_{text{f}}^{^circ:})), and decomposition temperature (T_dec). The new model demonstrates significant improvements over previous approaches, achieving high determination coefficients of 0.904, 0.974, and 0.947, respectively. It also showcases superior predictive accuracy, validated through cross-validation and external validation techniques. The statistical results, such as (:{Q}_{LOO}^{2}:)and (:{Q}_{LMO}^{2})values—0.966 and 0.972 for ρ, 0.974 and 0.976 for (:{{Delta:}text{H}}_{text{f}}^{^circ:}), and 0.986 and 0.974 for T_dec—confirm the model’s robustness, reliability, and effectiveness in designing high-performance HE-MOFs.

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In search of novel renewable and environment-friendly energy resources, thermoelectric (TE) materials have drawn great interest for being able to transform heat waste into electricity. In this work, the density functional theory (DFT) based investigations are carried out to assess the phononic, electronic, optical, and thermoelectric properties of two- dimensional (2D) layered ABSiP₂(A = S, Se and B = Mo, W) monolayers. Additionally, these properties are modulated through the application of the biaxial strain. The phononic spectra of the ABSiP₂ monolayers confirmed their dynamical stability. In our calculations, these monolayers are identified as semiconducting materials having direct or indirect bandgaps ranging from 0.794 eV to 1.013 eV. Additionally, the bandgaps of ABSiP₂ can be effectively tuned by applying biaxial compressive and tensile strain. The bandgap reduced to 0.143 and increased up to 1.268 eV, while the semiconducting nature was preserved under the influence of strain.Furthermore, our examination of optical properties specifies their strong absorption in the infrared, visible and ultraviolet regions, relying on the nature of particular cases under study. Our investigation of thermoelectric response identified the strain-free SWSiP₂ and strain modulated SeMoSiP₂ monolayers as efficient TE materials.

The contamination of wastewater with cationic dyes, such as methylene blue (MB), poses significant environmental challenges due to their toxicity and persistence in aquatic systems. This study aims to develop a high-efficiency adsorbent for MB dye removal by synthesizing a MgAl LDH-Chitosan/Serpentine nanocomposite using a modified co-precipitation method. The nanocomposite was analyzed through XRD, SEM, FTIR, and BET, revealing a well-dispersed agglomerated structure with particle sizes ranging from 50 to 70 nm and enhanced surface properties. Adsorption experiments demonstrated improved performance, achieving a maximum adsorption capacity of 32.5 mg/g, surpassing LDH-Chitosan and Serpentine by 20% and 35%, respectively, under optimal conditions (pH 7, adsorbent dose 0.05 g/L). Adsorption kinetics aligned with the pseudo-second-order model, while equilibrium data were best described by the Langmuir isotherm, confirming monolayer adsorption. The superior adsorption efficiency is attributed to synergistic interactions between the components, enhancing surface area and active site availability. These findings indicate that the synthesized MgAl LDH-Chitosan/Serpentine nanocomposite is a promising, cost-effective, and sustainable adsorbent for eliminating cationic dyes from industrial wastewater.

Energy is the most basic necessity of contemporary world, and water splitting is well known renewable energy source. Creating an efficient, outstanding performance, as well as durable electrocatalyst has grown into major goal for improving water-splitting efficacy. A solvothermal approach was employed to synthesize a non-toxic, eco-friendly, and inexpensive CuMoO₄/PANI electrocatalyst to enhance oxidation of water. Several analytical techniques were used to determine the compositional, textural, morphological, and thermal characteristics of CuMoO₄/PANI. The electro-chemical properties of CuMoO₄/PANI have been studied Using a 3-electrode configuration in 1 M KOH, revealing unusually low overpotential (244 mV) at optimal current density (10 mA/cm²). The electrochemical surface area (ECSA) value of 266.25 cm² and notable stability of around 30 h indicate that synthesized electro-catalyst demonstrates exceptional capability for OER. Subsequent analysis indicated a notably reduced Tafel (39 mV/dec), implying that CuMoO₄/PANI has enhanced electro-catalytic efficacy as well as rapid reaction kinetics. The CuMoO₄/PANI demonstrates the substantial potential for water electrolysis and electrochemical applications due to its extensive surface area, diverse active sites, remarkable durability, quick electron movement, reduced resistivity, and advantageous conductive properties.

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One of the essences of almost everything that we use in our day-to-day life is the semiconducting materials. Without semiconducting materials, working with mobile phones, computers, internet, etc. would be impossible. Optoelectronic devices like fibreoptic communication systems and data storage devices (like pen drives and hard disks) have become the vital part of our daily life. Apart from these applications of semiconducting materials, energy utilization from renewable energy sources (solar, wind) has been made possible and the efficiency of utilization has been enhanced over the years due to the progressions in the semiconducting materials. One such advancement is the discovery of III generation solar cells. This study focuses on the utilization of semiconducting materials in Dye-sensitized solar cells.

In response to the urgent need for safer and more effective antimicrobial and anticancer agents, this study aims to develop and evaluate biocompatible nanoparticles synthesized using green method, with enhanced therapeutic efficacy over conventional treatments. The present work focuses on synthesizing Azadirachta indica leaf extract-mediated zinc oxide (ZnO) and chitosan L-tartaric acid doped zinc oxide (ZnCsLT) NPs for its antibacterial, antifungal, and anticancer activity. XRD, DLS, FTIR, FESEM, EDAX, UV-Vis, PL, and XPS are the analytical techniqes used to characterize the synthesized ZnO and ZnCsLT NPs. The synthesized NPs exhibit wurtzite hexagonal structures, as confirmed by XRD studies. Nanoflake and spherical polyhedron structures were observed through HR-TEM and FESEM analysis. The elemental composition of the synthesized nanoparticles was confirmed through EDAX analysis. Antibacterial evaluation at a concentration of 2 µg/mL revealed that ZnCsLT nanoparticles exhibited superior activity compared to unmodified ZnO nanoparticles, with inhibition zones ranging between 14 and 16 mm against various bacterial strains. In vitro assessments of anticancer and cytotoxic effects were conducted using MDA-MB-237 human breast cancer cells and L929 fibroblast cells. The ZnCsLT nanoparticles demonstrated notable anticancer activity, achieving an IC₅₀ value of 13.3 µg/mL, while exhibiting minimal cytotoxicity (only 11% reduction in viability) toward healthy fibroblast cells significantly less toxic than ZnO nanoparticles. These results suggest that chitosan and L-tartaric acid-functionalized ZnO nanoparticles hold promise for applications in both healthcare and industrial settings aimed at enhancing human well-being.

Oxynitride perovskites generally display limited photocatalytic efficiency under natural environmental conditions, primarily due to their poor absorption of visible light. This challenge is especially evident in SrTaNO₂, where self-oxidation further compromises material stability. On the other hand, Sr₂TaNO₃ demonstrates significant potential for facilitating photocatalytic water oxidation when exposed to visible light. In the present work, we employed density functional theory (DFT) calculations using the Wien2k framework to explore the electronic, optical, and mechanical features of Sr₂TaNO₃ and SrTaNO₂. Utilizing the TB-mBJ potential, we determined bandgap energies of 2.02 eV for Sr₂TaNO₃ and 2.24 eV for SrTaNO₂, which closely match available experimental data (1.97 eV and 2.1 eV, respectively). Both materials exhibit a direct bandgap nature, making them strong contenders for solar-driven water-splitting technologies. Analysis of optical parameters, including dielectric constants and absorption spectra, confirmed notable absorption in the visible spectrum. Furthermore, the mechanical robustness of these compounds was evaluated by calculating their Poisson’s ratio, shear modulus, and Young’s modulus. Overall, the improved electronic and optical characteristics highlight Sr₂TaNO₃ and SrTaNO₂ as promising candidates for use in photocatalysis and photoelectrochemical devices, where efficient charge transport is essential.

This study explores the synthesis and photocatalytic properties of a composite material composed of Poly 2-chloroaniline (P2CA) and TiO₂ quantum dots (TD) for environmental remediation applications. The key innovation lies in the integration of P2CA, a conductive polymer, with TD, a highly efficient semiconductor, to overcome the limitations of traditional TiO2 photocatalysts, such as poor charge carrier separation and limited visible light absorption. P2CA and its composite with TD was synthesized via a modified chemical oxidative polymerization technique and developed to enhance photocatalytic activity. The composite's optical, thermal and structural, properties were thoroughly analyzed using Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), thermogravimetric analysis (TGA), UV–Vis spectroscopy, Transmission electron microscopy (TEM), Energy-dispersive X-ray spectroscopy (EDX) and Brunauer–Emmett–Teller (BET) surface area analysis. The photocatalytic efficiency of the P2CA/TD composite was evaluated for the degradation of Dianix blue dye under both Xenon lamp irradiation and natural sunlight. The composite showed a remarkable degradation efficiency of 80%, outperforming P2CA alone (48%) and approaching that of TD (96%). Stability testing via recycling studies revealed that the composite maintained superior photocatalytic activity after six cycles, with a 22.61% reduction in activity, compared to 24.98% for P2CA and 11.88% for TiO₂ alone, demonstrating enhanced stability. Additionally, the composite was evaluated for its potential in industrial wastewater treatment, showing a 29.1% reduction in operational costs and a 29.12% decrease in the financial cost of mineralizing Dianix blue dye. The antimicrobial activity of the P2CA/TD composite was tested against Bacillus subtilis and Candida albicans, revealing notable antibacterial and antifungal effects, which further support its potential for biomedical applications. These findings highlight the P2CA/TD composite as a promising, economic, and sustainable photocatalyst for wastewater treatment, environmental remediation, and antimicrobial applications. Future research will focus on optimizing the material's properties for large-scale application and further assessing its performance in diverse environmental conditions.

This study focused on engineering WO₃-doped ZnO/Bi₂O₃ nanocomposites (NCs) through a one-step biosynthesis process using Musa acuminata epicarp extract. XRD, TEM, SEM with EDX, XPS, FTIR, UV-Vis, PL, and Zeta-sizer spectroscopy were used to assess the physicochemical properties of the obtained NPs and NCs. In the present work, the prepared samples have also been improved for their photocatalytic and cytotoxicity activities. XRD data indicate the successful formation of a heterostructure with good crystallinity, with a decreasing of crystallite size from 26.14 ± 2.1 nm to 8.11 ± 1.1 nm after the addition of WO₃ and ZnO. TEM and SEM with elemental mapping analysis revealed the morphologies, including a spherical shape and uniform distribution, of the produced samples. XPS and EDX spectra confirmed the presence of the composition of elements (Bi, Zn, W, and O) in WO₃-doped ZnO/Bi₂O₃ NCs. FTIR analysis revealed an identical functional group in the synthesized samples. The optical properties of the samples were studied using UV-Vis and photoluminescence (PL) spectroscopy. Moreover, it showed the reduction of recombination between electrons(e⁻) in VB and holes (h⁺) in CB of Bi₂O₃. Zeta-sizer analysis showed that the WO₃ doping into ZnO/Bi₂O₃ NCs played a role in enhanced uniformity of particle distribution and reduced particle aggregation. Photocatalytic activity test revealed that the prepared WO₃-doped ZnO/Bi₂O₃ NCs have superior photodegradation of phenol dye (92.11%) compared with both ZnO/Bi₂O₃ NCs (83.00%) and Bi₂O₃ NPs (52.21%), respectively. Biological response showed that the cell viability of MCF-7 cells using synthesized WO₃-doped ZnO/Bi₂O₃ NCs was higher than 50% at a low concentration of 100 µg/ml. This result indicated that the WO₃-doped ZnO/Bi₂O₃ NCs are non-toxic at lower concentrations. This study highlighted that the WO₃-doped ZnO/Bi₂O₃ NCs could be applied in therapeutic applications, particularly in vivo models.