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Biphenyltetracarboxylate-Based Luminescent Metal-Orgainc Framework for Sensing of 2,6-Dipicolinic Acid and Cr(VI) Oxo-Anions 用于传感 2,6-二异构膦酸和六价铬氧化阴离子的联苯四甲酸酯基发光金属-增益框架
IF 4 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-09-15 DOI: 10.1007/s10904-024-03403-x
Yu-Shuo Li, Xin-Yuan Wang, Fang-Hua Zhao, Zhong-Lin Li

Rational design of metal-organic frameworks (MOFs) as luminescent sensors, has attracted great interest in recent years. 2,6-dipicolinic acid (DPA) is the specific biomarker of Bacillus anthracis, Cr(VI) oxo-anions are toxic ions in environmental water, and the detection of DPA and Cr(VI) oxo-anions is of great significance. Herein, a new three-dimensional (3D) Cd(II) MOF, {[Cd2(bpda)(1,4-bbix)0.5(H2O)4]·H2O}n (1) (H4bpda = 2,3,3′,4′-biphenyltetracarboxylic acid, 1,4-bbix = 1,4-bis(benzimidazol-1-yl-methyl)benzene) has been synthesized and characterized. Its crystal structure is a 3D framework, which presents a trinodal (3,3,5)-connected topology with the point symbol of (42·6)(62·8)(42·62·84·102). 1 shows excellent luminescence and stability in water, which was explored as luminescent sensor for detection of DPA, CrO42- and Cr2O72- in aqueous solutions via luminescence quenching effect. The detection limits of 1 toward DPA, CrO42- and Cr2O72- are 0.90, 0.53 and 0.41 μM, respectively. Furthermore, 1 also can serve as luminescent sensor to detect DPA in serum and Cr(VI) oxo-anions in river water. The quenching mechanisms were studied by theoretical calculations, PXRD, UV-vis spectra and luminescent lifetimes. The luminescent film of 1 was prepared for the visual detection of DPA, CrO42- and Cr2O72-. This work presents an effective Cd(II) MOF as the functional platform for sensing of DPA, CrO42- and Cr2O72- in aqueous solution.

近年来,作为发光传感器的金属有机框架(MOFs)的合理设计引起了人们的极大兴趣。2,6-二二氯啉酸(DPA)是炭疽杆菌的特异性生物标记物,六价铬氧阴离子是环境水体中的有毒离子,对DPA和六价铬氧阴离子的检测具有重要意义。本文合成并表征了一种新的三维 Cd(II) MOF,{[Cd2(bpda)(1,4-bbix)0.5(H2O)4]-H2O}n (1) (H4bpda = 2,3,3′,4′-联苯四羧酸,1,4-bbix = 1,4-双(苯并咪唑-1-基-甲基)苯)。其晶体结构为三维框架,呈现出三极(3,3,5)连接拓扑结构,点符号为 (42-6)(62-8)(42-62-84-102)。1 在水中具有优异的发光性能和稳定性,研究人员将其作为发光传感器,通过发光淬灭效应检测水溶液中的 DPA、CrO42- 和 Cr2O72-。1 对 DPA、CrO42- 和 Cr2O72- 的检测限分别为 0.90、0.53 和 0.41 μM。此外,1 还可以作为发光传感器检测血清中的 DPA 和河水中的六(Cr)氧化阴离子。通过理论计算、PXRD、紫外-可见光谱和发光寿命研究了淬灭机制。制备的 1 发光膜可用于 DPA、CrO42- 和 Cr2O72-的目视检测。这项研究提出了一种有效的 Cd(II) MOF 作为感测水溶液中 DPA、CrO42- 和 Cr2O72-的功能平台。
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引用次数: 0
Biosynthesis and Characterization of Silver Nanoparticles Mediated by Seed Extract of Macassar Ebony with Catalytic and Antimicrobial Activity 具有催化和抗菌活性的马卡萨乌木种子提取物介导的银纳米粒子的生物合成与表征
IF 4 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-09-14 DOI: 10.1007/s10904-024-03384-x
Oman Zuas, Novita Ariani, Yenni Apriliany Devy, Toto Sudiro

This paper presents a pioneering investigation of synthesizing Ag-NPs using Macassar Ebony seed (MES) extract. The bioactive metabolites in the MES extract were essential in reducing silver (Ag) ions, forming MES-Ag-NPs. The biosynthesized MES-Ag-NPs were characterized using several techniques, including UV–visible, DLS, XRD, FT-IR, and TEM. The MES-Ag-NPs have a zeta potential of − 33.9 mV, which defines their stability. The XRD diffractogram exhibited peaks at 2θ values of 38.07°, 44.27°, 64.62°, and 77.57°, which correspond to the (111), (200), (220), and (311) crystallographic planes of cubic Ag crystal, respectively. The TEM image revealed that the MES-Ag-NPs exhibited multi-shapes and had an average size of 48.76 nm. When used as catalysts to degrade methylene blue (MB), MES-Ag-NPs demonstrated a degradation efficiency of more than 80% in just 10 min. Besides, the MES-Ag-NPs had a ZOI of 10.83 ± 1.17 mm against Staphylococcus aureus and 10.67 ± 1.19 mm against Escherichia coli, which shows that they might be helpful as an antibacterial agent. The findings of this study shed light on the potential advantages that MES-based Ag-NPs may bring to the medical and environmental remediation fields.

本文介绍了利用马卡萨乌木籽(MES)提取物合成 Ag-NPs 的开创性研究。马卡萨尔乌木籽提取物中的生物活性代谢物对还原银(Ag)离子、形成马卡萨尔乌木籽-Ag-NPs至关重要。生物合成的 MES-Ag-NPs 采用多种技术进行表征,包括紫外可见光、DLS、XRD、傅立叶变换红外光谱和 TEM。MES-Ag-NPs 的 zeta 电位为 - 33.9 mV,这决定了其稳定性。XRD 衍射图显示,在 2θ 值为 38.07°、44.27°、64.62° 和 77.57°处出现了峰值,分别对应于立方银晶体的 (111)、(200)、(220) 和 (311) 晶面。TEM 图像显示,MES-Ag-NPs 具有多种形状,平均尺寸为 48.76 nm。当 MES-Ag-NPs 用作催化剂降解亚甲基蓝(MB)时,其降解效率在短短 10 分钟内就超过了 80%。此外,MES-Ag-NPs 对金黄色葡萄球菌的 ZOI 为 10.83 ± 1.17 mm,对大肠杆菌的 ZOI 为 10.67 ± 1.19 mm,这表明它们可以作为一种抗菌剂。本研究的发现揭示了基于 MES 的 Ag-NPs 在医疗和环境修复领域可能带来的潜在优势。
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引用次数: 0
Design, Spectroscopic Analysis, DFT Calculations, Catalytic Evaluation, and Comprehensive In Silico and In Vitro Bioactivity Studies, Including Molecular Docking, of Novel Co(II) Complexes of 2-Hydroxy-5,3-(phenylallylidene)aminobenzoic Acid 2-Hydroxy-5,3-(phenylallylidene)aminobenzoic Acid 的新型 Co(II) 配合物的设计、光谱分析、DFT 计算、催化评估以及包括分子对接在内的硅学和体外生物活性综合研究
IF 4 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-09-13 DOI: 10.1007/s10904-024-03351-6
Shalima Kumari, Maridula Thakur, Sachin Kumar

The main target of the current research is designing and synthesizing novel Co(II) complexes derived from 2-hydroxy-5,3-(phenylallylidene)aminobenzoic acid ligand and to enhance comprehension as potential photocatalyst, antibacterial, antifungal, and antioxidants alternatives by means of using density functional theory (DFT) calculations and molecular docking investigation. Thus, 2-hydroxy-5,3-(phenylallylidene)aminobenzoic acid (L1), was prepared by thermal condensation of cinnamaldehyde with 5-aminosalicylic acid in methanol. A series of cobalt(II) complexes with newly synthesized Schiff base ligand and para substituted phenylphenol (L2) corresponding to complex 1, [CoII(L1)2(H2O)4], and mixed-ligand complexes, 2 and 3, [CoII(L2)1/2(L1)(H2O)4/3], have been prepared and analysed by FTIR, 1H NMR, HRMS, PXRD, electrochemical and fluorescence spectral techniques. DFT calculations were utilized to verify the molecular structure, analysis of Frontier Molecular orbitals (FMOs), molecular electrostatic potential (MEP) and reactivity descriptor for complexes 1–3. In vitro experiments were conducted to evaluate the biological properties of the complexes. These findings revealed that the synthesized metal complexes have heightened biological efficacy as related to the unbound ligand. Complex 2 has been observed to show effective antibacterial MIC value against P. aeruginosa (3.81 μg/mL) which is superior to the efficacy of standard drug chloramphenicol used (7.81 μg/mL) while the antifungal activity of complexes was found to be moderate to that of standard nystatin. Complex 2 has also demonstrated strong antioxidant activity (67.7%), which was on par with ascorbic acid used as a reference. Furthermore, in silico antibacterial activities (molecular docking) of the complexes have indicated these to exhibit excellent efficacy with docking score of − 11.1, − 9.8 and − 9.4 KCalmol−1 against target proteins E. coli (PDB ID: 4OPQ), P. aeruginosa, (PDB ID: 6NE0) and S. aureus, (PDB ID: 3Q89), respectively. The photocatalytic behaviour of the Co(II) based complexes has been studied by Buchwald-Hartwig C–N (BHC) and Suzuki Miyura C–C (SMC) cross coupling reactions. Lastly, a correlation between in vitro efficacies with molecular docking data and photocatalytic activity with DFT data was done and analysed.

Graphical Abstract.

当前研究的主要目标是设计和合成由 2-羟基-5,3-(苯基亚烯丙基)氨基苯甲酸配体衍生的新型 Co(II) 复合物,并通过使用密度泛函理论(DFT)计算和分子对接研究提高其作为潜在光催化剂、抗菌剂、抗真菌剂和抗氧化剂替代品的理解力。因此,2-羟基-5,3-(苯基亚烯丙基)氨基苯甲酸(L1)是通过肉桂醛与 5-氨基水杨酸在甲醇中的热缩合制备的。通过傅立叶变换红外光谱、1H NMR、HRMS、PXRD、电化学和荧光光谱技术,制备了一系列与新合成的希夫碱配体和对位取代的苯基苯酚(L2)对应的钴(II)配合物 1,即[CoII(L1)2(H2O)4],以及混合配体配合物 2 和 3,即[CoII(L2)1/2(L1)(H2O)4/3]。利用 DFT 计算验证了复合物 1-3 的分子结构、前沿分子轨道(FMO)分析、分子静电位(MEP)和反应性描述因子。还进行了体外实验,以评估这些配合物的生物特性。这些研究结果表明,与未结合的配体相比,合成的金属配合物具有更高的生物功效。据观察,复合物 2 对绿脓杆菌的抗菌 MIC 值(3.81 μg/mL)优于标准药物氯霉素(7.81 μg/mL),而复合物的抗真菌活性与标准药物硝司他丁的抗真菌活性相当。复合物 2 还具有很强的抗氧化活性(67.7%),与作为参考的抗坏血酸相当。此外,复合物的硅学抗菌活性(分子对接)表明,这些复合物对目标蛋白大肠杆菌(PDB ID:4OPQ)、绿脓杆菌(PDB ID:6NE0)和金黄色葡萄球菌(PDB ID:3Q89)的对接得分分别为-11.1、-9.8和-9.4 KCalmol-1,表现出卓越的功效。通过布赫瓦尔德-哈特维格 C-N (BHC) 和铃木宫村 C-C (SMC) 交叉偶联反应研究了 Co(II) 基配合物的光催化行为。最后,还对体外效应与分子对接数据之间的相关性以及光催化活性与 DFT 数据之间的相关性进行了分析。
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引用次数: 0
Probing the Structural, Mechanical, Electronic and Optical Properties of TlGeX3 (X = Cl, Br, I) for Optoelectronic Applications 探索用于光电应用的 TlGeX3(X = Cl、Br、I)的结构、机械、电子和光学特性
IF 4 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-09-11 DOI: 10.1007/s10904-024-03219-9
A. Afaq, Abu Bakar, Muhammad Ahmed, Saff e Awal Akhtar, Shahid M. Ramay

The current study utilizes first principles calculations based on density functional theory to investigate structural, elastic, mechanical, electronic and optical properties of Lead free Thallium based halide perovskites ({text{TlGeX}_{3}}) (X = Cl, Br, I) for their potential application in photovoltaic technology. The optimized lattice constants of ({text{TlGeCl}}_{3}), ({text{TlGeBr}}_{3}) and ({text{TlGeI}}_{3}) are 5.272 Å, 5.527 Å and 5.900 Å. These optimized lattice constants are used to compute the elastic constants, ({text{C}}_{11}), ({text{C}}_{12}) and ({text{C}}_{44}). In addition to elastic moduli like shear, bulk, and Young’s modulus, we have calculated the different mechanical parameters, Poisson’s ratio, Pugh’s ratio and Cauchy pressure. These materials proved to be mechanically stable. The electronic properties including electronic band profile, and density of states were obtained using Perdew Burke Ernzerhof, GGA-PBE, Tran-Blaha modified Becke–Johnson, TB-mBJ, and meta GGA, Strongly Constrained and Appropriately Normed, SCAN exchange and correlation functionals. The electronic band gaps of ({text{TlGeCl}}_{3}), ({text{TlGeBr}}_{3}) and ({text{TlGeI}}_{3}) are 1.41 eV, 1.01 eV and 0.74 eV using TB-mBJ and these perovskites have direct band gap. The optical response of ({text{TlGeX}}_{3}) (X = Cl, Br, I) against incident electromagnetic radiation upto 30 eV is calculated by exploring absorption coefficient, optical conductivity, dielectric constants, refraction and energy loss with variety of methods. The electronic and optical properties revealed that ({text{TlGeX}}_{3}) (X = Cl, Br, I) can be utilized in the optoelectronic device fabrications being a narrow band gap with high absorption and optical conductivity.

本研究利用基于密度泛函理论的第一性原理计算,研究了无铅铊基卤化物包晶石(X = Cl、Br、I)的结构、弹性、机械、电子和光学特性,以探讨其在光伏技术中的潜在应用。优化后的({text/{TlGeCl}}_{3}})、({text/{TlGeBr}}_{3}})和({text/{TlGeI}}_{3}})晶格常数分别为 5.272 Å、5.527 Å 和 5.900 Å。这些优化的晶格常数被用来计算弹性常数:({text{C}}_{11}/)、({text{C}}_{12}/)和({text{C}}_{44}/)。除了剪切模量、体积模量和杨氏模量等弹性模量外,我们还计算了不同的力学参数、泊松比、普氏比和考奇压力。事实证明,这些材料具有良好的机械稳定性。我们使用 Perdew Burke Ernzerhof、GGA-PBE、Tran-Blaha modified Becke-Johnson、TB-mBJ 和 meta GGA、Strongly Constrained and Appriately Normed、SCAN 交换和相关函数获得了包括电子能带剖面和状态密度在内的电子特性。使用TB-mBJ计算出的({text{TlGeCl}}_{3}/)、({text{TlGeBr}}_{3}/)和({text{TlGeI}}_{3}/)的电子带隙分别为1.41 eV、1.01 eV和0.74 eV,这些过氧化物具有直接带隙。通过探索吸收系数、光导率、介电常数、折射率和能量损失等多种方法,计算了 ({text{TlGeX}}_{3}) (X = Cl、Br、I)对 30 eV 以下入射电磁辐射的光学响应。电子和光学特性表明,({text{TlGeX}}_{3}) (X = Cl、Br、I)是一种具有高吸收率和光导率的窄带隙,可用于光电器件制造。
{"title":"Probing the Structural, Mechanical, Electronic and Optical Properties of TlGeX3 (X = Cl, Br, I) for Optoelectronic Applications","authors":"A. Afaq, Abu Bakar, Muhammad Ahmed, Saff e Awal Akhtar, Shahid M. Ramay","doi":"10.1007/s10904-024-03219-9","DOIUrl":"https://doi.org/10.1007/s10904-024-03219-9","url":null,"abstract":"<p>The current study utilizes first principles calculations based on density functional theory to investigate structural, elastic, mechanical, electronic and optical properties of Lead free Thallium based halide perovskites <span>({text{TlGeX}_{3}})</span> (X = Cl, Br, I) for their potential application in photovoltaic technology. The optimized lattice constants of <span>({text{TlGeCl}}_{3})</span>, <span>({text{TlGeBr}}_{3})</span> and <span>({text{TlGeI}}_{3})</span> are 5.272 Å, 5.527 Å and 5.900 Å. These optimized lattice constants are used to compute the elastic constants, <span>({text{C}}_{11})</span>, <span>({text{C}}_{12})</span> and <span>({text{C}}_{44})</span>. In addition to elastic moduli like shear, bulk, and Young’s modulus, we have calculated the different mechanical parameters, Poisson’s ratio, Pugh’s ratio and Cauchy pressure. These materials proved to be mechanically stable. The electronic properties including electronic band profile, and density of states were obtained using Perdew Burke Ernzerhof, GGA-PBE, Tran-Blaha modified Becke–Johnson, TB-mBJ, and meta GGA, Strongly Constrained and Appropriately Normed, SCAN exchange and correlation functionals. The electronic band gaps of <span>({text{TlGeCl}}_{3})</span>, <span>({text{TlGeBr}}_{3})</span> and <span>({text{TlGeI}}_{3})</span> are 1.41 eV, 1.01 eV and 0.74 eV using TB-mBJ and these perovskites have direct band gap. The optical response of <span>({text{TlGeX}}_{3})</span> (X = Cl, Br, I) against incident electromagnetic radiation upto 30 eV is calculated by exploring absorption coefficient, optical conductivity, dielectric constants, refraction and energy loss with variety of methods. The electronic and optical properties revealed that <span>({text{TlGeX}}_{3})</span> (X = Cl, Br, I) can be utilized in the optoelectronic device fabrications being a narrow band gap with high absorption and optical conductivity.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"48 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210375","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Separation of Nd(III) from Nd(III)/Co(II) Mixture Using Poly (Carboxymethyl Cellulose.starch-g-acrylic Acid/Al2O3) Nanocomposite 利用聚(羧甲基纤维素.淀粉-丙烯酸/Al2O3)纳米复合材料从钕(III)/钴(II)混合物中分离钕(III)
IF 4 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-09-09 DOI: 10.1007/s10904-024-03167-4
G. A. Dakroury, G. A. Murad, E. M. Abu Elgoud

The separation of neodymium from the Nd(III)/Co(II) mixture is crucial for producing high-purity neodymium, which is essential in industries like electronics. A new nanocomposite, Poly(carboxymethyl cellulose.starch-g-acrylic acid/Al2O3), P(CMC-St-g-AA/Al2O3), was prepared and applied for the sorption and separation of Nd(III) from the Nd(III)/Co(II) mixture. This nanocomposite, synthesized with γ-irradiation of 60Co at 35 kGy, was extensively characterized using SEM, FTIR spectroscopy, and TGA-DTA. Parameters affecting neodymium separation were studied, revealing optimal conditions. Kinetic experiments showed agreement with a pseudo-nth-order kinetic model. Isothermal sorption studies indicated multilayer adsorption, with Co(II) and Nd(III) adsorption capacities of 2.781 mg/g and 8.825 mg/g, respectively, at pH 3.0. Thermodynamic analysis confirmed spontaneous and endothermic sorption. Separation factor values peaked at pH 3.0, shaking for 120 min, 0.1 adsorbent dosage, and ambient temperature, highlighting effective Nd-Co separation under these conditions. In conclusion, the comprehensive analysis and successful application of P(CMC-St-g-AA/Al2O3) nanocomposite underscore its potential as a highly efficient and selective sorbent for neodymium separation.

从钕(III)/钴(II)混合物中分离出钕对生产高纯度钕至关重要,而高纯度钕在电子等行业中是不可或缺的。研究人员制备了一种新型纳米复合材料--聚(羧甲基纤维素.淀粉-丙烯酸/Al2O3),即 P(CMC-St-g-AA/Al2O3),并将其用于从 Nd(III)/Co(II)混合物中吸附和分离 Nd(III)。利用扫描电镜、傅立叶变换红外光谱和 TGA-DTA 对这种在 35 kGy 下用 60Co γ 辐照合成的纳米复合材料进行了广泛的表征。对影响钕分离的参数进行了研究,揭示了最佳条件。动力学实验表明,该模型与伪 n 次序动力学模型一致。等温吸附研究表明存在多层吸附,在 pH 值为 3.0 时,钴(II)和钕(III)的吸附容量分别为 2.781 毫克/克和 8.825 毫克/克。热力学分析证实了自发吸附和内热吸附。分离因子值在 pH 值为 3.0、振荡 120 分钟、吸附剂用量为 0.1 和环境温度下达到峰值,表明在这些条件下钕钴分离效果显著。总之,对 P(CMC-St-g-AA/Al2O3)纳米复合材料的全面分析和成功应用凸显了其作为高效、选择性吸附剂用于钕分离的潜力。
{"title":"Separation of Nd(III) from Nd(III)/Co(II) Mixture Using Poly (Carboxymethyl Cellulose.starch-g-acrylic Acid/Al2O3) Nanocomposite","authors":"G. A. Dakroury, G. A. Murad, E. M. Abu Elgoud","doi":"10.1007/s10904-024-03167-4","DOIUrl":"https://doi.org/10.1007/s10904-024-03167-4","url":null,"abstract":"<p>The separation of neodymium from the Nd(III)/Co(II) mixture is crucial for producing high-purity neodymium, which is essential in industries like electronics. A new nanocomposite, Poly(carboxymethyl cellulose.starch-g-acrylic acid/Al<sub>2</sub>O<sub>3</sub>), P(CMC-St-g-AA/Al<sub>2</sub>O<sub>3</sub>), was prepared and applied for the sorption and separation of Nd(III) from the Nd(III)/Co(II) mixture. This nanocomposite, synthesized with γ-irradiation of <sup>60</sup>Co at 35 kGy, was extensively characterized using SEM, FTIR spectroscopy, and TGA-DTA. Parameters affecting neodymium separation were studied, revealing optimal conditions. Kinetic experiments showed agreement with a pseudo-n<sup>th</sup>-order kinetic model. Isothermal sorption studies indicated multilayer adsorption, with Co(II) and Nd(III) adsorption capacities of 2.781 mg/g and 8.825 mg/g, respectively, at pH 3.0. Thermodynamic analysis confirmed spontaneous and endothermic sorption. Separation factor values peaked at pH 3.0, shaking for 120 min, 0.1 adsorbent dosage, and ambient temperature, highlighting effective Nd-Co separation under these conditions. In conclusion, the comprehensive analysis and successful application of P(CMC-St-g-AA/Al<sub>2</sub>O<sub>3</sub>) nanocomposite underscore its potential as a highly efficient and selective sorbent for neodymium separation.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"29 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210315","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Gold Nanoparticles Supported Over Biodegradable gum acacia Modified Magnetic Nanoparticles: Characterization and Evaluation of Antioxidant, Cytotoxicity, and Anti-Rheumatoid Arthritic Properties 可生物降解的阿拉伯胶改性磁性纳米粒子上的金纳米粒子:抗氧化性、细胞毒性和抗类风湿关节炎特性的表征与评估
IF 4 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-09-09 DOI: 10.1007/s10904-024-03164-7
Shihua Zong, Hancheng Zhou, Yuxia Ma

In recent times, numerous studies have unveiled the ability of plants to enhance the cytotoxicity and therapeutic capabilities of gold nanoparticles. The development and formulation of novel therapeutic supplements or medications for disease treatment are currently at the forefront of research endeavors in both developing and developed nations. In this context an environmentally friendly process was token up to keep up Au NPs over gum acacia (GA) adapted magnetic nanoparticles (Fe3O4-GA/Au NPs) with anti-rheumatoid arthritis property. Within this gradual adjustment approach, the pre-synthesized Fe3O4 NPs were covered by the gum acacia (GA) having hydroxyl groups on its lynchpin applicable in cresting, decreasing and stabilizing factor for the kept up Au nanoparticles. The crested Au ions were lowered and kept over the acacia gum due to hydrogen binding of the hydroxyl groups. The concluding bio-material characteristics were drawn through numerous analytical methods including EDX, XRD, ICP-OES, TEM, FE-SEM and FT-IR. The anti-rheumatoid arthritic efficacy was assessed in live subjects using Complete Freund Adjuvant (CFA), formaldehyde, and turpentine oil models at doses of 80 and 160 µg/kg. The anti-rheumatoid arthritic effect of Fe3O4-GA/Au NPs was found to be dependent on the dosage in both turpentine oil and formaldehyde models. The highest level of activity was observed at a dosage of 160 µg/kg. The CFA model’s findings illustrated enhanced safeguarding against changes in body weight and arthritic lesions. Furthermore, Fe3O4-GA/Au NPs significantly improved rheumatoid factor, abnormal hematological parameters, and positively influenced histopathological and radiographic alterations. Based on the aforementioned results, it is possible to utilize the Fe3O4-GA/Au NPs in human subjects to address various forms of rheumatoid arthritis.

近来,许多研究揭示了植物增强金纳米粒子的细胞毒性和治疗能力的能力。目前,开发和配制新型治疗补充剂或药物用于疾病治疗是发展中国家和发达国家研究工作的重中之重。在此背景下,一种环境友好型工艺应运而生,它能在金合欢胶(GA)上形成具有抗类风湿关节炎特性的金纳米粒子(Fe3O4-GA/Au NPs)。在这种逐步调整的方法中,预先合成的 Fe3O4 NPs 被金合欢胶(GA)覆盖,金合欢胶(GA)上的羟基对保持的金纳米粒子具有起峰、降低和稳定的作用。由于羟基的氢结合作用,金离子在金合欢胶上被降低并保持。通过多种分析方法,包括乙二胺四乙酸(EDX)、X 射线衍射(XRD)、ICP-OES、TEM、FE-SEM 和 FT-IR,得出了生物材料的结论。在活体实验中,使用完全弗赖恩德佐剂(CFA)、甲醛和松节油模型,以 80 和 160 µg/kg 的剂量评估了抗风湿性关节炎的功效。在松节油和甲醛模型中,Fe3O4-GA/Au NPs 的抗风湿性关节炎效果取决于剂量。剂量为 160 微克/千克时,活性水平最高。CFA 模型的研究结果表明,对体重变化和关节炎病变的保护作用增强。此外,Fe3O4-GA/Au NPs 还能显著改善类风湿因子、异常血液学参数,并对组织病理学和放射学改变产生积极影响。基于上述结果,在人体中利用 Fe3O4-GA/Au NPs 治疗各种类型的类风湿关节炎是有可能的。
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引用次数: 0
Enhanced Optoelectronic Properties of Cs2SnI6 Perovskite Through Fluorine Doping: First-Principles Calculations 通过掺杂氟增强 Cs2SnI6 包晶的光电特性:第一原理计算
IF 4 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-09-08 DOI: 10.1007/s10904-024-03368-x
Isam Allaoui, Ghizlan El Hallani, Ahmed Ouhammou, Nejma Fazouan, Mohamed Khuili, El Houssine Atmani

In this paper, we conducted a theoretical study of structural and optoelectronic properties of Cs2SnI6−xFx (x = 0, 1.5, and 3) using first-principles calculations. The stability was confirmed through formation energy calculations. The electronic density demonstrated the strong character ionic of bands between Sn and (F/I) and less covalent bonds between Cs and (F/I). The calculated direct band gap was tuned with increasing the fluorine content from 1.36 eV for x = 0 to 1.46 for x = 3, which is a suitable band gap for photovoltaic applications, and all the results are in excellent agreement with the experimental data. Furthermore, the partial density of states of Cs2SnI6−xFx changes significantly at the top of valence band and hence we conclude that the F doping affects the electronic band structure of Cs2SnI6. Besides, the optical properties such as the coefficient absorption, the transmittance, and reflectivity are systematically investigated. The rising of the fluorine content indicates an enhanced coefficient absorption in the visible region and a strong transmittance in the UV and Infra-red region. We have also calculated the static values of reflectivity, stablishing a comparison between different concentrations. Moreover, the optical band gap was computed to be in excellent agreement with the experimental results. The data presented in this paper highlight the favorable optoelectronic properties of Cs2SnI6 and demonstrate trends in these properties with fluorine doping, thereby facilitating the development of high-performance solar cells and other optoelectronic devices with improved efficiency.

在本文中,我们利用第一性原理计算对 Cs2SnI6-xFx (x = 0、1.5 和 3)的结构和光电特性进行了理论研究。形成能计算证实了其稳定性。电子密度表明,Sn 和 (F/I) 之间的离子带具有很强的特性,而 Cs 和 (F/I) 之间的共价键较少。计算得出的直接带隙随着氟含量的增加而调整,从 x = 0 时的 1.36 eV 到 x = 3 时的 1.46 eV,这是一个适合光伏应用的带隙,所有结果都与实验数据非常吻合。此外,Cs2SnI6-xFx 的部分态密度在价带顶部发生了显著变化,因此我们得出结论:掺杂 F 会影响 Cs2SnI6 的电子能带结构。此外,我们还系统地研究了吸收系数、透射率和反射率等光学特性。氟含量的增加表明其在可见光区域的吸收系数增强,在紫外和红外区域的透射率增强。我们还计算了反射率的静态值,并在不同浓度之间进行了比较。此外,计算得出的光带隙与实验结果非常吻合。本文提供的数据凸显了 Cs2SnI6 的良好光电特性,并展示了这些特性随着氟掺杂的变化趋势,从而促进了高效太阳能电池和其他光电设备的开发。
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引用次数: 0
Enhanced Performance of Perovskite Solar Cells with Tungsten-Doped SnO2 as an Electron Transport Material 用掺钨二氧化锡作为电子传输材料提高 Perovskite 太阳能电池的性能
IF 4 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-09-06 DOI: 10.1007/s10904-024-03365-0
Muhammad Zakir Muzakkar, Nur Aisyah Busri, Akrajas Ali Umar, La Ode Agus Salim, Maulidiyah Maulidiyah, Muhammad Nurdin

This study focuses on the synthesis and characterization of tungsten (W)-doped SnO2 as an electron transport material (ETM) for perovskite solar cells (PSC). The aim is to enhance the performance of PSCs by improving the properties of the ETM. The W-doped SnO2 was synthesized by dissolving SnO2 and W in deionized water, followed by sonication. The doping was achieved using a spin-coating technique, with subsequent annealing at 350 °C for 20 min. X-ray diffraction analysis revealed characteristic peaks of SnO2 at 2θ values of 26.53°, 33.82°, 37.67°, 51.59°, and 54.69°, alongside an additional peak at 2θ = 14.46°, indicative of successful tungsten incorporation. Field emission scanning electron microscopy confirmed the formation of a uniform electron transport layer on fluorine-doped tin oxide glass, with a thickness of approximately 44.66 nm. UV–Vis spectroscopy measurements showed that the band gap of W-doped SnO2 was 4.38 eV. Performance evaluation revealed that the W-doped SnO2 ETL outperformed the undoped SnO2 ETL in PSC applications, as evidenced by significant improvements in open-circuit voltage (Voc), fill factor (FF), short-circuit current density (Jsc), and power conversion efficiency. Incorporating W into the SnO2 ETL led to a marked increase in overall device efficiency, corroborated by a hysteresis curve demonstrating reduced J–V loss. The optimized W-doped SnO2 ETL-based PSC achieved a notable power conversion efficiency of up to 8.02%, with Voc, Jsc, and FF reaching 0.89 V, 23.65 mA/cm2, and 0.45, respectively. This study highlights the significant potential of W-doped SnO2 as a promising ETM for enhancing the efficiency of PSCs.

本研究的重点是掺杂钨(W)的二氧化锰(SnO2)作为过氧化物太阳能电池(PSC)的电子传输材料(ETM)的合成和表征。目的是通过改善 ETM 的性能来提高 PSC 的性能。掺杂 W 的二氧化锡是通过将二氧化锡和 W 溶解在去离子水中,然后超声合成的。掺杂是通过旋涂技术实现的,随后在 350 °C 下退火 20 分钟。X 射线衍射分析显示,二氧化锡在 2θ 值为 26.53°、33.82°、37.67°、51.59° 和 54.69°时出现了特征峰,在 2θ = 14.46°时还出现了一个附加峰,表明成功掺入了钨。场发射扫描电子显微镜证实,在掺氟氧化锡玻璃上形成了厚度约为 44.66 纳米的均匀电子传输层。紫外可见光谱测量表明,掺杂钨的二氧化锡的带隙为 4.38 eV。性能评估显示,掺 W 的 SnO2 ETL 在 PSC 应用中的性能优于未掺 W 的 SnO2 ETL,这体现在开路电压 (Voc)、填充因子 (FF)、短路电流密度 (Jsc) 和功率转换效率的显著提高上。在二氧化锡 ETL 中掺入 W 能显著提高器件的整体效率,而滞后曲线则证明了 J-V 损耗的降低。优化后的掺 W SnO2 ETL 型 PSC 功率转换效率高达 8.02%,Voc、Jsc 和 FF 分别达到 0.89 V、23.65 mA/cm2 和 0.45。这项研究凸显了掺杂 W 的 SnO2 作为一种有前途的 ETM 在提高 PSC 效率方面的巨大潜力。
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引用次数: 0
Effects of the Annealing Conditions on the Properties of Cu2ZnGeSe4 Thin Film Solar Cells 退火条件对 Cu2ZnGeSe4 薄膜太阳能电池特性的影响
IF 4 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-09-06 DOI: 10.1007/s10904-024-03361-4
Ying Zhang, Qiaogang Song, Lang Wu, Xu Su, Xinghuan Hu, Xingliang Wang, Longxian Zhang, Juchuan Chai, Shurong Wang

Cu2ZnGeSe4 (CZGSe) thin-film, as materials with a wide bandgap close to the ideal bandgap for solar cells, have attracted attention. However, the efficiency of the CZGSe devices is far below the theoretical efficiency mainly due to the presence of defects and defect clusters. This study aims to determine the optimal selenization temperature and time of Cu–Zn–Ge–S precursor prepared by spin coating deposition to improve CZGSe absorption layer quality and the corresponding device performance. Specifically, the CZGSe absorber layers were selenized using a three-step method, precisely annealing controlling the conditions of the first and second selenization stages, and adjusting the temperature and time of the last stage. The study emphasizes the effects of varying annealing temperatures and duration on CZGSe absorber layer grain growth and device performance. In-depth analysis was conducted through structural and electrical characterization. The results show that the CZGSe absorber layer exhibits a denser and smoother surface under the selenization temperature and time of 560 °C and 12 min respectively, resulting in the best device efficiency (PCE) of 5.12%, with a short-circuit current density (JSC), a fill factor (FF) and an open-circuit voltage (VOC) of 21.89 mA/cm2, 39.00% and 599.92 mV respectively.

Cu2ZnGeSe4(CZGSe)薄膜是一种宽带隙材料,接近太阳能电池的理想带隙,因此备受关注。然而,主要由于缺陷和缺陷簇的存在,CZGSe 器件的效率远远低于理论效率。本研究旨在确定旋涂沉积法制备的 Cu-Zn-Ge-S 前驱体的最佳硒化温度和时间,以提高 CZGSe 吸收层的质量和相应的器件性能。具体来说,采用三步法对 CZGSe 吸收层进行硒化,精确控制第一和第二硒化阶段的退火条件,并调整最后阶段的温度和时间。研究强调了不同退火温度和时间对 CZGSe 吸收层晶粒生长和器件性能的影响。研究通过结构和电学表征进行了深入分析。结果表明,在硒化温度和时间分别为 560 ℃ 和 12 分钟的条件下,CZGSe 吸收层的表面更致密、更光滑,从而获得了 5.12% 的最佳器件效率 (PCE),短路电流密度 (JSC)、填充因子 (FF) 和开路电压 (VOC) 分别为 21.89 mA/cm2、39.00% 和 599.92 mV。
{"title":"Effects of the Annealing Conditions on the Properties of Cu2ZnGeSe4 Thin Film Solar Cells","authors":"Ying Zhang, Qiaogang Song, Lang Wu, Xu Su, Xinghuan Hu, Xingliang Wang, Longxian Zhang, Juchuan Chai, Shurong Wang","doi":"10.1007/s10904-024-03361-4","DOIUrl":"https://doi.org/10.1007/s10904-024-03361-4","url":null,"abstract":"<p>Cu<sub>2</sub>ZnGeSe<sub>4</sub> (CZGSe) thin-film, as materials with a wide bandgap close to the ideal bandgap for solar cells, have attracted attention. However, the efficiency of the CZGSe devices is far below the theoretical efficiency mainly due to the presence of defects and defect clusters. This study aims to determine the optimal selenization temperature and time of Cu–Zn–Ge–S precursor prepared by spin coating deposition to improve CZGSe absorption layer quality and the corresponding device performance. Specifically, the CZGSe absorber layers were selenized using a three-step method, precisely annealing controlling the conditions of the first and second selenization stages, and adjusting the temperature and time of the last stage. The study emphasizes the effects of varying annealing temperatures and duration on CZGSe absorber layer grain growth and device performance. In-depth analysis was conducted through structural and electrical characterization. The results show that the CZGSe absorber layer exhibits a denser and smoother surface under the selenization temperature and time of 560 °C and 12 min respectively, resulting in the best device efficiency (PCE) of 5.12%, with a short-circuit current density (J<sub>SC</sub>), a fill factor (FF) and an open-circuit voltage (V<sub>OC</sub>) of 21.89 mA/cm<sup>2</sup>, 39.00% and 599.92 mV respectively.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"43 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210317","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
DFT Insights on the Future Prospects of Ba2PrXO6 (X = Ir, Pt) Double Perovskites for High-Energy Applications DFT 透视用于高能量应用的 Ba2PrXO6(X = Ir、Pt)双过氧化物的未来前景
IF 4 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-09-06 DOI: 10.1007/s10904-024-03363-2
Nasir Rahman, Khamael M. Abualnaja, Soufyane Belhachi, Nourreddine Sfina, Mudasser Husain, Bashar M. Al-Khamiseh, Ahmed Azzouz-Rached, Hanan A. Althobaiti, Saeed Ullah, Rajwali Khan, Mazia Asghar

Double perovskites are promising for solar cells, thermoelectric generators, and renewable energy due to their stability, eco-friendly nature, lack of lead, and high performance. This study uses first-principles calculations to examine the structural, dynamical, elastic, and optoelectronic properties of Ba₂PrXO₆ (X = Ir, Pt) with WIEN2k code. The ferromagnetic (FM) state is more stable than the non-magnetic (NM) state for both compounds, with Ba₂PrIrO₆ having formation energy of − 1.354 being slightly more stable than Ba₂PrPtO₆ with formation energy of − 1.258. Both compounds are dynamically and mechanically stable with C11 values of 305 for Ba2PrIrO6 and 322 for Ba2PrPtO6, ductile, anisotropic, resistant to plastic deformation, and exhibit ionic bonding and central force crystal characteristics. Electronic band structure calculations reveal that Ba₂PrIrO₆ behaves as a metal in both spin channels with PBE but shows direct bandgap semiconductor behavior for the spin-down channel (1.51 eV) with PBE-mBJ. Ba₂PrPtO₆ is identified as an indirect bandgap semiconductor by both methods. Both compounds show significant electronic transitions in the UV spectrum, indicating potential for UV absorption applications.

双包晶石因其稳定性、环保性、不含铅和高性能而在太阳能电池、热电发电机和可再生能源领域大有可为。本研究采用 WIEN2k 代码,通过第一原理计算研究了 Ba₂PrXO₆(X = Ir、Pt)的结构、动力学、弹性和光电特性。两种化合物的铁磁(FM)态都比非磁性(NM)态稳定,形成能为 - 1.354 的 Ba₂PrIrO₆ 比形成能为 - 1.258 的 Ba₂PrPtO₆ 稍微稳定。这两种化合物都具有动态和机械稳定性,Ba2PrIrO6 的 C11 值为 305,Ba2PrPtO6 的 C11 值为 322,具有延展性、各向异性和抗塑性变形能力,并表现出离子键和中心力晶体特征。电子能带结构计算显示,Ba₂PrIrO₆ 在使用 PBE 的两个自旋通道中都表现为金属,但在使用 PBE-mBJ 的自旋下降通道(1.51 eV)中则表现为直接带隙半导体。通过这两种方法,Ba₂PrPtO₆ 被确定为间接带隙半导体。这两种化合物都在紫外光谱中显示出重要的电子跃迁,表明它们具有紫外吸收应用的潜力。
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引用次数: 0
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