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Sustainable β-cyclodextrin functionalized porous adsorbent for the selective elimination of cationic dyes from wastewater 可持续β-环糊精功能化多孔吸附剂对废水中阳离子染料的选择性去除
Pub Date : 2026-04-01 Epub Date: 2026-01-31 DOI: 10.1016/j.nxmate.2026.101672
Monark Bhatt , Miraj Patel , Sonal Thakore
The development of sustainable and efficient adsorbents for wastewater treatment is of great importance in addressing environmental pollution caused by synthetic dyes. In this study, a porous organic polymer (BMQ) was synthesized via crosslinking of β-cyclodextrin (β-CD) with the natural polyphenol, quercetin. The BMQ polymer was characterized by solid state NMR, PXRD, FT-IR, BET, SEM and TGA, which confirmed the formation of a porous, multifunctional framework with abundant active sites. Batch adsorption experiments revealed that BMQ exhibits remarkable selectivity toward cationic dyes, achieving > 95 % adsorption of crystal violet (CV) and rhodamine B (RhB), while depicting < 5 % adsorption for Alizarin Red S (ARS) and < 23.6 % for Fast Sulphon Black F (FSB) under optimized conditions. Adsorption equilibrium data were best described by the Langmuir isotherm, yielding maximum adsorption capacities (Qmax) of 234.08 mg/g and 255.02 mg/g at 323 K for CV and RhB, respectively. Kinetic studies indicated that the pseudo-second-order (PSO) model provided the best fit. Thermodynamic analyses confirmed that the adsorption process is endothermic and spontaneous. Furthermore, BMQ demonstrated excellent recyclability, retaining high adsorption efficiency (>81.5 %) over five successive cycles. These findings highlight the potential of BMQ as a robust, high-capacity, and reusable adsorbent for the efficient removal of toxic cationic dyes from contaminated water, contributing to sustainable water purification strategies.
开发可持续高效的废水处理吸附剂对解决合成染料对环境的污染具有重要意义。本研究通过β-环糊精(β-CD)与天然多酚槲皮素交联,合成了多孔有机聚合物(BMQ)。采用固体NMR、PXRD、FT-IR、BET、SEM和TGA等手段对BMQ聚合物进行了表征,证实了BMQ聚合物形成了具有丰富活性位点的多孔多功能骨架。批量吸附实验表明,BMQ对阳离子染料具有显著的选择性,对结晶紫(CV)和罗丹明B (RhB)的吸附率为>; 95 %,对Alizarin Red S (ARS)的吸附率为<; 5 %,对Fast sulon Black F (FSB)的吸附率为<; 23.6 %。Langmuir等温线可以很好地描述吸附平衡数据,在323 K下,CV和RhB的最大吸附量(Qmax)分别为234.08 mg/g和255.02 mg/g。动力学研究表明,伪二阶(PSO)模型拟合效果最好。热力学分析证实吸附过程是吸热自发的。此外,BMQ表现出优异的可回收性,在连续五次循环中保持较高的吸附效率(>81.5 %)。这些发现强调了BMQ作为一种强大的、高容量的、可重复使用的吸附剂的潜力,可以有效地去除污染水中的有毒阳离子染料,为可持续的水净化策略做出贡献。
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引用次数: 0
Development of a luminescent gas sensor based on sulfur quantum dots (SQDs) for ethyl mercaptan detection 基于硫量子点的乙基硫醇荧光气体传感器的研制
Pub Date : 2026-04-01 Epub Date: 2026-01-12 DOI: 10.1016/j.nxmate.2026.101591
Adhila F. Sanches , Cauã L.R. dos Santos , Gricirene S. Correia , Leonis Luz Lourenço , Severino Alves Júnior , Leonardo T.B. Mendonça
This research describes the development of a luminescent gas sensor using sulfur quantum dots (SQD’s) and an LED, demonstrating the potential of s-dots for rapid and sensitive detection of gases like ethyl mercaptan. The study showcases a low-cost and efficient system for gas detection, utilizing the properties of SQD’s deposited on the LED surface and capture of luminescence variation by a cheap photoresistor. Transmission electron microscopy (TEM), X ray diffraction (XRD), Fourier Transform Infrared (FTIR), UV–vis and photoluminescence characterization technique were used. TEM results showed a nearly spherical-shape and an average size distribution of 2.9 ± 0.02 nm. Characteristic signals of vibrational modes S-S and SO bonds were identified through FTIR. XRD revealed the semi crystalline nature sample’s, with sharp peaks indicating the presence of precursor sulfur and its oxidized compounds alongside a broad band centered at 20°. The tests with the gas sensor for ethyl mercaptan proved highly effective for detecting between 0.5 and 7.0 ppm range, with a response and recovery time of 91 and 31 s, respectively.
本研究描述了一种使用硫量子点(SQD’s)和LED的发光气体传感器的开发,展示了s点在快速、灵敏地检测乙基硫醇等气体方面的潜力。该研究展示了一种低成本和高效的气体检测系统,利用沉积在LED表面的SQD的特性,并通过廉价的光敏电阻捕获发光变化。采用透射电镜(TEM)、X射线衍射(XRD)、傅里叶变换红外(FTIR)、紫外-可见及光致发光等表征技术。透射电镜结果显示其呈近球形,平均粒径分布为2.9 ± 0.02 nm。通过FTIR识别了S-S和SO键的振动模式特征信号。XRD显示样品的半结晶性质,在20°中心的宽波段上有尖峰表明前驱体硫及其氧化化合物的存在。使用该气体传感器对乙基硫醇进行的测试证明,在0.5 ~ 7.0 ppm范围内的检测非常有效,响应时间和恢复时间分别为91和31 s。
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引用次数: 0
Enhanced surface properties of coralline hydroxyapatite from natural resources of Depapre Coast, Papua 巴布亚Depapre海岸天然资源中珊瑚羟基磷灰石的增强表面性质
Pub Date : 2026-04-01 Epub Date: 2026-01-20 DOI: 10.1016/j.nxmate.2026.101628
Octolia Togibasa , Khaeriah Dahlan , Benny Abraham Bungasalu , Krista Maya Ansanay , Himawan , Lalu Panji Imam Agamawan
Hydroxyapatite (HAp) is gaining significant attention because of the structural similarity to bone mineral and versatile applications in both biomedical and environmental fields. Therefore, this study aimed to synthesize coralline HAp from dead coral collected along the Depapre coast, Papua, through calcination of coral powder and precipitation, followed by surface modification using potassium hydroxide (KOH) at two concentrations (0.5 M and 2.5 M). The structural and physicochemical properties of the materials were characterized by XRD, FTIR, SEM-EDS, and BET analyses. The results showed that CaCO3 was successfully transformed into crystalline HAp with characteristic phosphate and hydroxyl groups, while SEM-EDS had porous morphologies and Ca/P ratios consistent with HAp. BET analysis showed that Depapre-derived coralline HAp had an exceptionally high surface area (>500 m²/g), significantly greater than typical values reported for synthetic HAp. Mild KOH activation (0.5 M) further enhanced porosity and adsorption-relevant surface properties, while concentrated treatment (2.5 M) led to partial re-carbonation and decreased surface area. These results showed that coral-derived HAp from Depapre provided a sustainable and highly porous material with promising potential for heavy metal adsorption and other environmental applications.
羟基磷灰石(Hydroxyapatite, HAp)因其结构与骨矿物相似,在生物医学和环境领域的广泛应用而受到广泛关注。因此,本研究旨在通过煅烧珊瑚粉和沉淀,然后用两种浓度(0.5 M和2.5 M)的氢氧化钾(KOH)进行表面改性,从巴布亚Depapre海岸收集的死珊瑚中合成珊瑚羟基磷灰石。采用XRD、FTIR、SEM-EDS和BET等分析手段对材料的结构和理化性质进行了表征。结果表明,CaCO3成功转化为具有特征磷酸和羟基的结晶HAp, SEM-EDS具有多孔形貌,Ca/P比值与HAp一致。BET分析显示,depapre衍生的珊瑚HAp具有异常高的表面积(>500 m²/g),显著大于合成HAp的典型值。轻度KOH活化(0.5 M)进一步提高了孔隙度和与吸附相关的表面性能,而高浓度处理(2.5 M)导致部分再碳化和表面积减少。这些结果表明,从Depapre提取的珊瑚衍生HAp是一种可持续的高多孔材料,在重金属吸附和其他环境应用方面具有很大的潜力。
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引用次数: 0
Porous biochar activated with KOH and K2CO3: Efficient antibiotic adsorption and antioxidant activity KOH和K2CO3活化的多孔生物炭:高效的抗生素吸附和抗氧化活性
Pub Date : 2026-04-01 Epub Date: 2026-01-19 DOI: 10.1016/j.nxmate.2026.101600
Neha Gautam , Gopal Das
The extensive presence of pharmaceutical contaminants provides a significant environmental challenge due to their toxicity and endurance in the aquatic environment. In this study, we developed a novel activated biochar (ABC) using a strong base (KOH) and a weak base (K2CO3) through an impregnation method to enhance the yield, surface functionality and adsorption efficiency of the raw biochar (DBC). The synthesized ABC demonstrated outstanding antioxidant properties and significantly developed porosity. Furthermore, this ABC exhibits enhanced removal of antibiotics (ampicillin, AMP; amoxicillin, AMX; and rifampicin, RFP) from wastewater in comparison to raw DBC. Notably, the ABC achieved equilibrium in just 5 min, indicating an extremely rapid adsorption process. The functional groups of ABC and AMP, AMX, and RFP exhibited substantial surface interaction as validated by FTIR. Additionally, ABC exhibited exceptional adsorption efficiency and demonstrated sustainable reusability over seven cycles. Therefore, this study highlights the potential for converting waste into wealth, offering dual benefits for waste management and pollutant remediation. It also helps achieve waste valorization and circular economy goals.
由于药物污染物在水生环境中的毒性和持久性,它们的广泛存在给环境带来了重大挑战。本研究以强碱(KOH)和弱碱(K2CO3)为原料,通过浸渍法制备了一种新型活性生物炭(ABC),以提高原料炭(DBC)的产率、表面功能和吸附效率。合成的ABC具有良好的抗氧化性能和显著的孔隙度。此外,与原料DBC相比,该ABC对废水中的抗生素(氨苄西林,AMP;阿莫西林,AMX和利福平,RFP)的去除效果更好。值得注意的是,ABC在5 min内达到平衡,表明吸附过程非常迅速。FTIR证实,ABC和AMP、AMX和RFP的官能团表现出明显的表面相互作用。此外,ABC表现出优异的吸附效率,并在7个循环中表现出可持续的可重复使用性。因此,本研究强调了将废物转化为财富的潜力,为废物管理和污染物修复提供了双重效益。它还有助于实现废物增值和循环经济目标。
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引用次数: 0
Evaluation of poly(n-butyl methacrylate) as an alternative support for graphene transfer: Characterizations and performances 评价聚甲基丙烯酸正丁酯作为石墨烯转移的替代支持:表征和性能
Pub Date : 2026-04-01 Epub Date: 2026-02-03 DOI: 10.1016/j.nxmate.2026.101685
M. Tamboura , E.A. Gosteva , M.V. Chichkov , B. Tamboura , D.S. Khlebnikova
In this study, we evaluated poly(n-butyl methacrylate) (PnBMA) as a promising alternative to traditionally used poly(methyl methacrylate) (PMMA) for graphene transfer. We synthesized PnBMA on laboratory condition and characterized it using Raman spectroscopy and ¹H NMR, confirming its molecular structure. Transfer of graphene was performed using PnBMA and the results were compared with PMMA transfer. Raman analyses and ID/IG mappings revealed that graphene transferred with PnBMA exhibits superior uniformity and fewer defects induced by the transfer process. This improvement is attributed to PnBMA's structure. These results open promising prospects for the use of PnBMA in graphene transfer applications, potentially improving the quality and uniformity of transferred graphene layers while reducing production costs. This study significantly contributes to the development of more efficient and potentially less expensive methods for graphene transfer, essential for the fabrication of advanced electronic devices based on graphene.
在这项研究中,我们评估了聚甲基丙烯酸正丁酯(PnBMA)作为传统上用于石墨烯转移的聚甲基丙烯酸甲酯(PMMA)的有前途的替代品。我们在实验室条件下合成了PnBMA,并利用拉曼光谱和¹H NMR对其进行了表征,确定了其分子结构。用PnBMA进行了石墨烯的转移,并将结果与PMMA进行了比较。拉曼分析和ID/IG映射表明,用PnBMA转移的石墨烯具有优越的均匀性和更少的转移过程引起的缺陷。这种改进归功于PnBMA的结构。这些结果为PnBMA在石墨烯转移应用中的应用开辟了广阔的前景,有可能提高转移石墨烯层的质量和均匀性,同时降低生产成本。这项研究极大地促进了石墨烯转移方法的发展,这对于基于石墨烯的先进电子器件的制造至关重要。
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引用次数: 0
Biochar from tannery liming sludge for dyeing wastewater treatment: Process optimization, performance evaluation, kinetics, and isotherm studies 从制革厂石灰污泥中提取生物炭用于印染废水处理:工艺优化,性能评估,动力学和等温线研究
Pub Date : 2026-04-01 Epub Date: 2026-02-07 DOI: 10.1016/j.nxmate.2026.101674
Sadia Mim , Md. Abul Hashem , Md. Mukimujjaman Miem , Md. Aminur Rahman
The untreated tannery hair-burning liming sludge (THBLS) harms the ecosystem. The treatment and management of THBLS provide considerable complications. This study examined the removal of dye from real post-tanning wastewater of a tannery utilising biochar generated from THBLS. Biochar was characterized by proximate analysis, EDS, SEM, surface area measurement, XRD, FTIR, and pHpzc. The dye adsorption capability of biochar obtained from real post-tanning wastewater was examined under varying temperature, contact time, biochar quantity per batch, and relative solution pH. The biochar removed 87.487 % of the dye at a pH of 7.792, using 0.350 g of biochar in 40 mL of post-tanning wastewater for 25 min at 40ºC. The reductions of BOD5, COD, and salinity were 92.193 %, 87.429 %, and 53.198 %, respectively. The Freundlich isotherm model and pseudo-second-order kinetic model exhibited a strong fit to the experimental data, indicating dye adsorption was controlled in chemisorption. Thermodynamic analyses indicated that dye adsorption onto biochar was a feasible, exothermic, and spontaneous process. The adsorption properties of biochar were observed in the hydrogen bonds, electrostatic, π-π, and n-π interactions with dyes. The produced biochar can be reutilized following an alkaline wash with minimal functional degradation. Thus, the application of THBLS biochar can efficiently remove acid dyes from tannery post-tanning dyeing wastewater, thereby reducing environmental pollution.
未经处理的制革厂烧毛石灰污泥(THBLS)危害生态系统。THBLS的治疗和管理提供了相当多的并发症。本研究考察了利用THBLS产生的生物炭从制革厂鞣后废水中去除染料的情况。采用近似分析、EDS、SEM、表面积测量、XRD、FTIR和pHpzc等方法对生物炭进行了表征。在不同的温度、接触时间、每批次生物炭的量和相对溶液pH条件下,考察了从实际鞣后废水中获得的生物炭对染料的吸附能力。在pH为7.792的条件下,在40ºC条件下,在40 mL鞣后废水中加入0.350 g生物炭,作用25 min,生物炭脱除了87.487 %的染料。BOD5、COD和盐度分别降低92.193 %、87.429 %和53.198 %。Freundlich等温线模型和拟二级动力学模型与实验数据吻合较好,表明染料吸附在化学吸附中受到控制。热力学分析表明,生物炭对染料的吸附是一个可行的、放热的、自发的过程。考察了生物炭与染料的氢键、静电、π-π和n-π相互作用的吸附特性。产生的生物炭可以在碱性洗涤后再利用,功能降解最小。因此,应用THBLS生物炭可以有效去除制革厂鞣制后印染废水中的酸性染料,从而减少环境污染。
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引用次数: 0
Drug delivery systems based on polysaccharides and inorganic nanoparticles: A comprehensive review on their therapeutic applications and recent advances 基于多糖和无机纳米颗粒的药物传递系统:其治疗应用和最新进展的综合综述
Pub Date : 2026-04-01 Epub Date: 2026-02-10 DOI: 10.1016/j.nxmate.2026.101707
Jorge L. Sánchez-Orozco , Rocio Aguirre-Loredo , Lorena García-Uriostegui , H. Iván Meléndez-Ortiz
During the last decades, nanocarriers-based therapy has gained great interest in the field of drug delivery because of some advantages including great surface area, enhanced cellular uptake, and prolonged and targeted release. Metallic (e.g. gold), metal oxides, (such as Fe3O4, CuO, ZnO), non-metal oxides (e.g. SiO2), and carbon-based nanoparticles (such as graphene oxide) have been found among the most common nanomaterials used as drug nanocarriers. Functionalizing these nanomaterials with polysaccharides can result in hybrid nanocarriers with enhanced bioavailability, improved pharmacokinetic profiles, and greater selectivity for the target site. Polysaccharides such as chitosan, cellulose, alginate, hyaluronic acid, carrageenans, cyclodextrins, and natural gums are particularly well-suited for this purpose due to their biocompatibility, biodegradability, stimuli-responsiveness, and gelling properties. This comprehensive review provides an overview of the advancements in the development of nanocarriers based on polysaccharides and diverse inorganic nanoparticles for the preparation of drug delivery systems. Also, it examines the properties, benefits, and limitations of various polysaccharides and nanoparticles, explores the potential of their hybrid nanocarriers, and highlights current challenges and future opportunities in the biomedical field.
在过去的几十年里,基于纳米载体的药物治疗因其具有表面积大、细胞吸收增强、缓释时间长、靶向性强等优点而在药物递送领域引起了极大的兴趣。金属(如金)、金属氧化物(如Fe3O4、CuO、ZnO)、非金属氧化物(如SiO2)和碳基纳米颗粒(如氧化石墨烯)是用作药物纳米载体的最常见的纳米材料。用多糖功能化这些纳米材料可以产生具有增强生物利用度、改善药代动力学特征和对靶点更大选择性的杂交纳米载体。壳聚糖、纤维素、海藻酸盐、透明质酸、角叉菜胶、环糊精和天然胶等多糖由于其生物相容性、生物可降解性、刺激反应性和胶凝性而特别适合于这一目的。本文综述了以多糖和多种无机纳米颗粒为基础的纳米载体在制备药物传递系统方面的研究进展。此外,它还研究了各种多糖和纳米颗粒的性质、优点和局限性,探索了它们的混合纳米载体的潜力,并强调了生物医学领域当前的挑战和未来的机遇。
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引用次数: 0
Transition metal nitrides for sustainable hydrogen production: Recent advances, catalytic mechanisms, and future prospects 可持续制氢的过渡金属氮化物:最新进展、催化机制和未来展望
Pub Date : 2026-04-01 Epub Date: 2026-02-11 DOI: 10.1016/j.nxmate.2026.101721
Sneha Sonari , Hirendra Das , Pranjal Saikia
Hydrogen (H2) energy is gaining attention as a key component in the global push to achieve net-zero carbon emissions by 2050, offering a sustainable alternative to fossil fuels, which are primary contributors to global warming. H2 does not naturally exist in its elemental form and must be synthesized cost-effectively from hydrogen-rich compounds. Among available methods, photocatalytic and electrocatalytic water splitting are viewed as particularly promising for sustainable H2 production. Historically, noble metals such as platinum (Pt), palladium (Pd), ruthenium (Ru), iridium (Ir), and rhodium (Rh) have demonstrated superior catalytic activity for the hydrogen evolution reaction (HER). However, their scarcity and high cost have necessitated the search for noble metal-free alternatives. Transition metal nitrides (TMNs) have emerged as promising substitutes, offering excellent catalytic performance, durability, and cost-effectiveness, making them suitable for both HER and oxygen evolution reaction (OER). Properties like active metal centres, nitrogen functionalities, and porous features such as surface area, pore-volume, and tunable pore size of TMNs could play an important role in electrochemical and photocatalytic hydrogen production. Additionally, TMNs exhibit desirable properties for applications beyond catalysis, including energy storage, optoelectronics, and wear-resistant coatings. This review presents recent advancements in the synthesis and structural design of TMNs, with a particular focus on their roles in electrocatalytic and photocatalytic H2 production. By examining various synthesis techniques and performance characteristics, this review aims to provide researchers with valuable insights into the design and application of TMN-based catalysts, supporting the broader goal of sustainable hydrogen energy production.
氢(H2)能源作为全球推动到2050年实现净零碳排放的关键组成部分,正受到越来越多的关注,它为化石燃料提供了一种可持续的替代品,而化石燃料是导致全球变暖的主要原因。H2不是以元素形式自然存在的,必须从富氢化合物中经济有效地合成。在现有的方法中,光催化和电催化水分解被认为是特别有前途的可持续制氢方法。历史上,铂(Pt)、钯(Pd)、钌(Ru)、铱(Ir)和铑(Rh)等贵金属在析氢反应(HER)中表现出优异的催化活性。然而,由于它们的稀缺性和高成本,有必要寻找不含贵金属的替代品。过渡金属氮化物(TMNs)作为一种很有前途的替代品,具有优异的催化性能、耐久性和成本效益,使其适用于HER和氧演化反应(OER)。TMNs的活性金属中心、氮官能团和多孔特性(如表面积、孔体积和可调孔径)在电化学和光催化制氢中发挥着重要作用。此外,TMNs在催化以外的应用中表现出理想的性能,包括储能、光电子和耐磨涂层。本文综述了TMNs的合成和结构设计方面的最新进展,重点介绍了TMNs在电催化和光催化制氢中的作用。通过对各种合成技术和性能特征的研究,本综述旨在为基于tmn的催化剂的设计和应用提供有价值的见解,以支持可持续氢能源生产的更广泛目标。
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引用次数: 0
Voltammetric determination of lincomycin using a molecularly imprinted sensor based on low-temperature electropolymerized poly(3,4-ethylenedioxythiophene) 低温电聚合聚(3,4-乙烯二氧噻吩)分子印迹传感器伏安法测定林可霉素
Pub Date : 2026-04-01 Epub Date: 2026-01-30 DOI: 10.1016/j.nxmate.2026.101671
Y.A. Perfilova, M.I. Nazyrov, Y.R. Abdullin, N.S. Umutbaev, L.R. Zagitova, R.A. Zilberg
Rapid and selective determination of lincomycin in complex food matrices is essential for residue monitoring. We present a glassy carbon electrode modified with a molecularly imprinted poly(3,4-ethylenedioxythiophene) (MIP-PEDOT) film, electropolymerized at 10 °C. Fabrication (template/monomer ratio, total monomer level, scan rate, cycle number) and DPV conditions were optimized. The sensor affords a linear response from 0.00195 to 0.50 mM and a limit of detection (LOD) of 0.013 µM. Selectivity tests versus amoxicillin and azithromycin show high selectivity for lincomycin molecule. FTIR confirms the presence of both PEDOT and lincomycin features; SEM documents surface evolution across fabrication steps. Spike–recovery in milk and meat demonstrates practical applicability, with recoveries ∼95–97 % (milk) and ∼92–94 % (meat) and RSD ≤ 9.5 % (n = 10). The MIP-PEDOT/GCE platform combines high selectivity and simple, reagent-lean preparation, supporting its use for rapid screening of lincomycin residues.
快速、选择性地测定复杂食品基质中林可霉素的残留是监测的必要条件。我们提出了一种用分子印迹聚(3,4-乙烯二氧噻吩)(MIP-PEDOT)膜修饰的玻碳电极,在10°C下电聚合。优化了制备工艺(模板/单体比、总单体水平、扫描速率、循环次数)和DPV工艺条件。该传感器的线性响应范围为0.00195至0.50 mM,检测限(LOD)为0.013 µM。对阿莫西林和阿奇霉素的选择性试验表明,林可霉素分子具有较高的选择性。FTIR证实了PEDOT和林可霉素特征的存在;扫描电镜记录了整个制造步骤的表面演变。牛奶和肉类的峰值回收率具有实用性,回收率分别为~ 95-97 %(牛奶)和~ 92-94 %(肉类),RSD≤ 9.5 % (n = 10)。MIP-PEDOT/GCE平台结合了高选择性和简单的试剂精益制备,支持其用于快速筛选林可霉素残留物。
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引用次数: 0
Mutual effect of strains and spin-orbit coupling on structural, electronic, transport and optical characteristics of FASnI2Br perovskites 应变和自旋轨道耦合对FASnI2Br钙钛矿结构、电子、输运和光学特性的相互影响
Pub Date : 2026-04-01 Epub Date: 2026-01-27 DOI: 10.1016/j.nxmate.2026.101641
Nusrat Jahan , Farah B.H. Pritu , Nourin Arobi , Humayun Kabir , Md Rasidul Islam , M.Mahbubur Rahman
Energy shortages have become a global issue in the twenty-first century, as energy consumption continues to rise at an alarming rate and the fossil fuel supply is depleted. Thus, producing sustainable renewable energy to replace fossil fuels is essential to resolve energy shortages. Solar energy is the most promising, easily accessible, reusable, fresh and sustainable alternative to fossil fuels. Organic-inorganic halide perovskite solar cells (PSCs) are a rising star in third-generation photovoltaic technology, with excellent power conversion efficiencies (PCEs). However, the most extensively researched perovskites contain poisonous lead, a cumulative toxicant to human bodies that may limit their broad use. Despite multiple alternative metal ions to replace Pb, tin is used with an efficiency of over 30 %. This study uses density functional theory (DFT) to examine the strain's effect and spin-orbit coupling (SOC) on structures and properties of FASnI2Br perovskites. FASnI2Br perovskites show semiconducting behavior having a direct bandgap of 1.11 eV and 0.75 eV, excluding and including SOC, respectively. According to electronic studies, the B-site p-orbital influences the CBB (conduction band bottom), whereas the X-site p-orbitals impact the VBT (valence band top). Generally, tensile strains increase bandgaps, whereas compressive strains reduce them. The SOC reduces the bandgap and effective mass of the charge carrier. At zero frequency, the real dielectric constant value is 4.62, and the highest value is 7.19 under strain-free conditions. The highest loss values also vary depending on the strain. The maximum loss value for unstrained cubic FASnI2Br structure is 1.36 at a photon energy of 16.87 eV. For the no-strained structures, the absorption coefficient is 0.055 × 104, which also increased with bandgap, i,e., with increasing strains. The FASnI2Br perovskites, with their remarkable optical and electronic properties, hold good promise for lead-free optoelectronic uses, including light-emitting diodes, solar power plants, laser beams, and optical sensors.
能源短缺已成为二十一世纪的一个全球性问题,因为能源消耗继续以惊人的速度增长,而化石燃料供应正在枯竭。因此,生产可持续的可再生能源来取代化石燃料对于解决能源短缺至关重要。太阳能是最有前途的、容易获得的、可重复使用的、新鲜的和可持续的化石燃料替代品。有机-无机卤化物钙钛矿太阳能电池(PSCs)是第三代光伏技术中的一颗新星,具有优异的功率转换效率(pce)。然而,研究最广泛的钙钛矿含有有毒的铅,这是一种对人体累积的有毒物质,可能会限制它们的广泛使用。尽管有多种金属离子替代铅,但锡的使用效率超过30% %。本文利用密度泛函理论(DFT)研究了应变和自旋轨道耦合(SOC)对FASnI2Br钙钛矿结构和性能的影响。FASnI2Br钙钛矿表现出半导体行为,直接带隙分别为1.11 eV和0.75 eV,不包括SOC和包含SOC。根据电子研究,b位p轨道影响CBB(导带底部),而x位p轨道影响VBT(价带顶部)。通常,拉伸应变增大带隙,而压缩应变减小带隙。SOC减小了带隙和载流子的有效质量。在零频率下,真实介电常数为4.62,在无应变条件下,介电常数最大值为7.19。最高损耗值也随应变的不同而变化。在光子能量为16.87 eV时,非应变立方FASnI2Br结构的最大损耗值为1.36。无应变结构的吸收系数为0.055 × 104,随带隙的增大而增大。,压力越来越大。FASnI2Br钙钛矿具有卓越的光学和电子特性,在无铅光电应用方面具有良好的前景,包括发光二极管、太阳能发电厂、激光束和光学传感器。
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