Chemical Physics Impact最新文献_第8页

Immiscible liquids separation by copper ferrite coated mesh membranes: central composite statistical design-based growth optimization 铁氧体铜涂层网膜的非混相液体分离：基于中心复合统计设计的生长优化

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-09-25 DOI: 10.1016/j.chphi.2025.100946

Haleh Mahdavi Sabet, Reza Norouzbeigi

Oil/water separation is a critical environmental and industrial challenge, as oil spills and oily wastewater discharge cause severe ecological damage and resource loss. Conventional separation methods often face limitations such as low efficiency, high operational cost, and poor reusability of separation media. In this study, a stainless steel mesh membrane with a copper oxide seed layer and a micro/nano‑structured copper ferrite coating was fabricated via a hydrothermal‑assisted growth process. The optimal synthesis parameters, determined using a central composite design (CCD), were a growth time of 11 h and 30 min, calcination temperature of 727 °C, and ammonia content of 0.54 mol. X‑ray diffraction (XRD) confirmed the formation of a cubic spinel CuFe₂O₄ phase with minor oxide impurities, while field‑emission scanning electron microscopy (FESEM) revealed a uniform nanorod morphology with enhanced surface roughness. Energy‑dispersive X‑ray spectroscopy (EDS) and elemental mapping showed a homogeneous distribution of Cu, Fe, and O with a Cu:Fe atomic ratio close to 1:2, and vibrating‑sample magnetometry (VSM) indicated ferromagnetic behavior. Surface energy analysis revealed a dominant polar component and negligible dispersive contribution, resulting in strong hydrophilicity and underwater oleophobicity. The optimized membrane achieved a water flux of 37,037 L m⁻² h⁻¹, a separation efficiency above 99.9 %, and an underwater oil contact angle of 146°±3.55° maintaining stable performance over ten reuse cycles. Mechanical abrasion and chemical exposure tests confirmed durability under acidic, alkaline, and saline conditions. Compared to previously reported membranes, the CCD‑optimized copper ferrite coating uniquely integrates mechanical resilience, chemical robustness, and long‑term reusability into a single high‑performance platform for efficient oil/water separation in demanding environments.

油水分离是一项严峻的环境和工业挑战，因为石油泄漏和含油废水排放会造成严重的生态破坏和资源损失。传统的分离方法往往存在效率低、操作成本高、分离介质可重复使用性差等局限性。在本研究中，通过水热辅助生长工艺制备了一种带有氧化铜种子层和微/纳米结构铁氧体铜涂层的不锈钢网状膜。采用中心复合设计（CCD）确定了最佳合成参数为：生长时间11 h 30 min，煅烧温度727℃，氨含量0.54 mol。X射线衍射（XRD）证实形成了立方尖晶石CuFe2O₄相，含有少量氧化物杂质，而场发射扫描电镜（FESEM）显示出均匀的纳米棒形貌，表面粗糙度增强。能量色散X射线能谱（EDS）和元素映射显示Cu、Fe和O的均匀分布，Cu:Fe原子比接近1:2，振动样品磁强计（VSM）显示铁磁性。表面能分析显示其极性成分占主导地位，色散贡献可以忽略不计，因此具有较强的亲水性和水下疏油性。优化后的膜水通量为37,037 L m（⁻²h），分离效率为99.9%以上，水下油接触角为146°±3.55°，在10次循环使用中性能稳定。机械磨损和化学暴露测试证实了在酸性、碱性和盐水条件下的耐久性。与之前报道的膜相比，CCD优化的铁氧体铜涂层独特地将机械弹性、化学坚固性和长期可重复使用性集成到一个高性能平台中，可在苛刻的环境中实现高效的油水分离。

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引用次数: 0

Bio-templated green synthesis of ZnO nanostructures using herbal seed Mucilages: A sustainable route for dye adsorption 植物种子粘液生物模板绿色合成氧化锌纳米结构：染料吸附的可持续途径

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-09-18 DOI: 10.1016/j.chphi.2025.100945

Mohammadsaleh Ahmadzadeh, Reza Norouzbeigi

Conventional methods for removing toxic dyes from aqueous media, often impose high costs or result in the release of secondary pollutions. So as an alternative solution, utilization and assessment of sustainable adsorbents obtained from green chemistry principles are interesting and progressive. This study investigates the synthesis, characterization, and adsorption performance of herbal-mediated zinc oxide (ZnO) nanoparticles to remove Congo red (CR) dye from aqueous solutions. The novelty of this study lies in the bio-templated green hydrothermal synthesis of ZnO nanoparticles using mucilages extracted from four herbal seeds, such as Plantago ovata, Alyssum homalocarpum, Plantago major, and Cydonia oblonga as biogenic directing agents. This approach marks the first report of such a morphologically controlled synthesis using the plant-based precursors, yielding a nanopowder with high crystallinity and mesoporous architecture (average pore size of 24.49 nm and surface area of 10.36 m²/g). Adsorption studies revealed a maximum capacity of 120.48 mg/g, following pseudo-second-order kinetics (R² = 0.9929) and the Langmuir isotherm model (R²=0.997). Thermodynamic analysis confirmed the exothermic nature of the process, with spontaneous and entropy-driven characteristics. The adsorbent exhibited pH-dependent performance, with optimal removal efficiency (98 %) at acidic conditions, attributed to electrostatic interactions between protonated ZnO surfaces and anionic CR species. Regeneration studies showed a 25 % capacity loss over five cycles, linked to mesopore occlusion and surface hydroxyl depletion. This work demonstrates the potential of plant-mediated ZnO as a sustainable adsorbent for textile wastewater treatment while providing mechanistic insights into its structure-performance relationship.

从水介质中去除有毒染料的传统方法往往成本高或导致二次污染的释放。因此，作为一种替代方案，利用和评估从绿色化学原理获得的可持续吸附剂是有趣的和进步的。本文研究了草药介导氧化锌纳米颗粒的合成、表征和对刚果红染料的吸附性能。本研究的新颖之处在于以四种草本植物种子（车前子、鸢尾、大车前子和Cydonia oblonga）为生物导向剂，采用生物模板绿色水热法合成ZnO纳米颗粒。该方法标志着使用基于植物的前体进行这种形态控制合成的首次报道，产生了具有高结晶度和介孔结构的纳米粉末（平均孔径为24.49 nm，表面积为10.36 m²/g）。根据拟二级动力学方程（R²= 0.9929）和Langmuir等温模型（R²=0.997），吸附量最大可达120.48 mg/g。热力学分析证实了该过程的放热性质，具有自发和熵驱动的特征。该吸附剂表现出ph依赖性，在酸性条件下具有最佳的去除效率（98%），这归因于质子化ZnO表面和阴离子CR之间的静电相互作用。再生研究表明，在五个循环中，25%的容量损失与介孔堵塞和表面羟基耗尽有关。这项工作证明了植物介导的氧化锌作为纺织废水处理的可持续吸附剂的潜力，同时提供了其结构-性能关系的机理见解。

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引用次数: 0

Photocatalytic degradation using Bi-doped SnS Quantum dots and phytotoxicity evaluation of treated effluents through seed germination 双掺杂SnS量子点光催化降解及通过种子萌发评价处理后废水的植物毒性

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-09-16 DOI: 10.1016/j.chphi.2025.100944

Govindhasamy Murugadoss , Nachimuthu Venkatesh , Pandurengan Sakthivel , Govindhan Thiruppathi , Palanisamy Sundararaj , Lalitha Gnanasekaran

Quantum dots (QDs) are employed in photocatalytic applications because of their distinctive optical characteristics, such as high absorption coefficients and tunable bandgaps, enabling efficient visible light absorption and charge carrier generation. This study focuses on synthesizing homogeneous bismuth-doped tin sulfide (Bi-doped SnS) QDs for environmental remediation. Bi-doped SnS QDs with varying Bi concentrations are prepared via a facile, cost-effective chemical method, and their structural, optical, and morphological characteristics are analyzed through X-ray diffraction (XRD), UV–Vis spectroscopy, and transmission electron microscopy (TEM). TEM results confirm that the catalysts are highly homogeneous and tiny (<5 nm). Photocatalytic activity is assessed through the breakdown of Crystal Violet (CV) and Methylene Blue (MB) when exposed to visible light. High efficiencies of 89.0 % and 95.8 % are achieved for CV and MB, respectively, outperforming undoped SnS. Kinetic analysis reveals a pseudo-first-order reaction, providing insights into the underlying degradation kinetics. A plausible mechanism is proposed, elucidating how Bi-ion doping enhances photocatalytic performance and facilitates dye degradation. Additionally, toxicity evaluation using Vigna radiata seeds demonstrates the efficacy of the degradation process. Treated dye solutions (D-CV and D-MB) show no significant changes in intracellular ROS levels compared to untreated dye and control solutions, confirming reduced toxicity. These findings highlight the enhanced photocatalytic performance of Bi-doped SnS QDs and their potential in environmental purification, advancing the understanding of QD-based photocatalysts for sustainable applications.

量子点（QDs）由于其独特的光学特性，如高吸收系数和可调带隙，可实现有效的可见光吸收和电荷载流子的产生，因此被用于光催化应用。本文主要研究了用于环境修复的均相铋掺杂硫化锡量子点的合成。通过简单、经济的化学方法制备了不同Bi浓度的双掺杂SnS量子点，并通过x射线衍射（XRD）、紫外可见光谱（UV-Vis）和透射电子显微镜（TEM）分析了其结构、光学和形态特征。TEM结果证实了催化剂的均匀性和微小性（< 5nm）。光催化活性是通过暴露在可见光下晶体紫（CV）和亚甲基蓝（MB）的分解来评估的。CV和MB的效率分别为89.0%和95.8%，优于未掺杂的SnS。动力学分析揭示了一个伪一级反应，为潜在的降解动力学提供了见解。提出了一种合理的机制，阐明了双离子掺杂如何提高光催化性能并促进染料降解。此外，利用辐射维纳种子进行的毒性评价表明了降解过程的有效性。处理过的染料溶液（D-CV和D-MB）与未处理的染料和对照溶液相比，细胞内ROS水平没有显著变化，证实毒性降低。这些发现突出了双掺杂SnS量子点的增强光催化性能及其在环境净化方面的潜力，促进了对基于量子点的光催化剂的可持续应用的理解。

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引用次数: 0

Experimental and numerical insights into Co-doped ZnS buffer layers for high-efficiency solar cells 高效太阳能电池共掺杂ZnS缓冲层的实验与数值研究

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-09-14 DOI: 10.1016/j.chphi.2025.100942

Abdelali Talbi, Yassine Khaaissa, Fadoua Mansouri, Outman El Khouja, Ahmed Rmili, Khalid Nouneh

This study explores the influence of cobalt (Co) doping concentration on the structural, morphological, optical, and electrical properties of zinc sulfide (ZnS) thin films. Both undoped and Co-doped ZnS thin films were successfully deposited on glass substrates using an economical and scalable ultrasonic-assisted chemical vapor deposition (Mist CVD) technique at a substrate temperature of 450 °C. A comprehensive characterization was performed using X-ray diffraction, Raman spectroscopy, scanning electron microscopy, atomic force microscopy, UV–Vis spectrophotometry, and Hall effect measurements. To assess their device relevance, SCAPS-1D simulations were performed by incorporating ZnS:Co as buffer layers in thin-film solar cells. The results show that 4 % Co doping enhances the optoelectronic properties and achieves the highest simulated efficiency of 14.50 %. These findings demonstrate that controlled Co incorporation is a promising route for tailoring ZnS thin films toward efficient buffer layers in photovoltaic devices.

本研究探讨了钴（Co）掺杂浓度对硫化锌（ZnS）薄膜结构、形态、光学和电学性能的影响。采用经济、可扩展的超声辅助化学气相沉积（Mist CVD）技术，在450°C的衬底温度下成功地在玻璃衬底上沉积了未掺杂和共掺杂的ZnS薄膜。利用x射线衍射、拉曼光谱、扫描电子显微镜、原子力显微镜、紫外可见分光光度法和霍尔效应测量进行了全面的表征。为了评估其器件相关性，将ZnS:Co作为薄膜太阳能电池的缓冲层进行了SCAPS-1D模拟。结果表明，4%的Co掺杂提高了光电性能，达到了14.50%的最高模拟效率。这些发现表明，可控Co掺入是一种很有前途的途径，可以将ZnS薄膜定制为光伏器件中的高效缓冲层。

引用次数: 0

Characterization and antibacterial activity of iron oxide nanoparticles synthesized using co-precipitation method 共沉淀法合成氧化铁纳米颗粒的表征及其抗菌活性

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-09-14 DOI: 10.1016/j.chphi.2025.100943

Karina Citra Rani , Agnes Nuniek Winantari , Tahta Amrillah , Dwi Setyawan

Iron oxide nanoparticles (IONP) could generate reactive oxygen species (ROS), which support their application for antibacterial purposes. Optimization of the IONP synthesis parameters, such as precursor concentration and stirring rate, is necessary to achieve satisfactory physicochemical properties. This study aims to evaluate the effect of precursor concentrations (0.05 M and 0.10 M) and stirring rates (600 rpm and 800 rpm) on the physicochemical characteristics and antibacterial activity of IONP. The XRD analysis confirmed the presence of the maghemite (ɣ-Fe₂O₃) phase. The synthesized IONP exhibited a cubic and uneven spherical shape with a band gap energy ranging from 1.83 to 1.97 eV. The hydrodynamic particle size ranged from 205 to 368 nm and exhibited a mid-range polydispersity (PDI = 0.3294-0.5991). The zeta potential values were between (-) 34.44 mV and (-) 41.74 mV, implying moderate stability and low aggregation tendency. The increase in precursor concentration reduced the crystallite size and lattice constant; however, micro-strain, crystalline index, and particle size increased. Meanwhile, the stirring rate highly affected morphology, polydispersity index (PDI), and band gap energy. The IONP with 1000 ppm concentration effectively inhibited the growth of bacteria, as confirmed by the zone of inhibition diameter, which was 9.00-17.67 mm for Escherichia coli and 10.67-14.67 mm for Staphylococcus aureus. The application of the magnetic field was also beneficial in enhancing the antibacterial activity of IONP. This study indicates that the precursor concentration and stirring rate must be rigorously controlled to obtain the required characteristics of IONP and its antibacterial activity for infectious diseases.

氧化铁纳米颗粒（IONP）可以产生活性氧（ROS），这支持了它们在抗菌方面的应用。为了获得满意的物理化学性能，需要对前驱体浓度和搅拌速率等合成参数进行优化。本研究旨在评价前驱体浓度（0.05 M和0.10 M）和搅拌速率（600 rpm和800 rpm）对IONP理化特性和抗菌活性的影响。XRD分析证实了磁赤铁矿（α -Fe2O3）相的存在。合成的离子p呈不规则的立方球形，带隙能量在1.83 ~ 1.97 eV之间。水动力粒径范围为205 ~ 368 nm，呈中等多分散性（PDI = 0.3294 ~ 0.5991）。zeta电位值介于（-）34.44 mV和（-）41.74 mV之间，稳定性中等，聚集倾向较低。前驱体浓度的增加使晶体尺寸减小，晶格常数减小；微应变、结晶指数、晶粒尺寸增大。同时，搅拌速率对形貌、多分散性指数（PDI）和带隙能有较大影响。1000 ppm浓度的离子离子p对细菌的生长有明显的抑制作用，对大肠杆菌和金黄色葡萄球菌的抑制区直径分别为9.00 ~ 17.67 mm和10.67 ~ 14.67 mm。磁场的作用也有利于提高IONP的抗菌活性。本研究表明，必须严格控制前体浓度和搅拌速度，才能获得IONP所需的特性及其对传染病的抗菌活性。

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引用次数: 0

Recent advancements in sustainable approaches to recover precious metals from waste electrical and electronic equipment (WEEE) 从废弃电气电子设备（WEEE）中回收贵金属可持续方法的最新进展

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-09-09 DOI: 10.1016/j.chphi.2025.100941

Pawan Singh Dhapola , Annalisa Acquesta , Tullio Monetta

Due to the rapid growth of the world's population and the increased use of electronic/electrical equipment, millions of tonnes of WEEE are produced globally every year. WEEE has harmful substances such as plastics, metals, and refractory oxides. The rapid increase in the discharge of precious metals, concurrent with WEEE, raises growing concerns about environmental impacts, human health issues, and the depletion of natural resources. In this context, considering circular economy and sustainability, precious metal recovery has gained considerable attention from the scientific community in recent years. Solvent extraction and leaching are the main techniques for recovering metals from waste. Due to the challenges associated with conventional chemicals used in both techniques, it is a matter of concern to look into safer, cleaner, and greener chemicals used to recover precious metals. In a series of chemicals used so far, a new family of products, i.e., "Deep Eutectic Solvents" (DES), has gained consideration in contemporary years. This review covers a broader way to describe DESs and their characteristics, with the essentials as a substitute medium for recovering precious metals from WEEE, as there is only limited literature available that provides proper methods and strategies using DES for metal recovery. Herein, also report the framework towards the global eminence of WEEE and its contemporary advancement in management across the globe. An assessment of the literature is prepared on the state-of-the-art technologies in precious metals recovery from WEEE. The brief discussion of green technology approaches to acquiring precious metals from WEEE is reviewed. This review gives an approach for selective recovery of metal using DES, which suggests that the DES can be re-utilized after the extraction of metals.

由于世界人口的快速增长和电子/电气设备的使用增加，全球每年生产数百万吨的报废电子电气设备。报废电子电气设备含有塑料、金属、耐火氧化物等有害物质。贵金属排放的迅速增加与报废电子电气设备的排放同时发生，引起人们对环境影响、人类健康问题和自然资源枯竭的日益关注。在此背景下，考虑到循环经济和可持续性，贵金属回收近年来受到了科学界的广泛关注。溶剂萃取和浸出是回收废金属的主要技术。由于在这两种技术中使用的传统化学品所带来的挑战，寻找用于回收贵金属的更安全、更清洁和更环保的化学品是一个值得关注的问题。在迄今为止使用的一系列化学品中，一个新的产品系列，即“深共晶溶剂”（DES），近年来得到了人们的关注。这篇综述涵盖了更广泛的方式来描述DES及其特征，并将必需品作为从报废电子电气设备中回收贵金属的替代介质，因为只有有限的文献提供了使用DES进行金属回收的适当方法和策略。在此，还报告了WEEE全球卓越的框架及其在全球管理中的当代进步。对从报废电子电气设备中回收贵金属的最新技术进行了文献评估。综述了从报废电子电气设备中获取贵金属的绿色技术途径。本文综述了一种利用DES选择性回收金属的方法，表明DES可以在提取金属后重新利用。

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引用次数: 0

Unveiling the role of Corallocarpus epigeous leaf extract on electrochemical properties of CoWO4 for supercapacitor applications 揭示珊瑚叶提取物对超级电容器用CoWO4电化学性能的影响

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-09-06 DOI: 10.1016/j.chphi.2025.100940

S. Ramamoorthy , D. Senthil Kumar , Ummar Pasha Shaik , S. Surendhiran , B. Vikram Babu

The pursuit of sustainable, high-performance materials for energy storage has prompted investigations into green synthesis strategies. This study synthesised cobalt tungstate nanoparticles (CoWO₄ NPs) using two methods: a green approach utilising Corallocarpus epigeous leaf extract (CoWO₄-G) and a conventional hydrothermal chemical method (CoWO₄-H) to compare their electrochemical performance. X-ray diffraction (XRD) analysis confirmed the formation of monoclinic CoWO₄, with crystallite sizes measured at 24.18 nm for the green method and 27.45 nm for the chemical method. FTIR analysis confirmed the phase formation and FESEM images demonstrated agglomerated spherical morphologies in both samples. The use of HRTEM and particle size histograms validated nanoscale dimensions and corroborated the crystallite size results obtained from Debye-Scherrer and Williamson–Hall analyses. BET surface area analysis indicated a significantly greater surface area in the CoWO₄-G sample (77.3 m²/g) relative to the CoWO-H sample (49.6 m²/g), thereby enhancing charge storage capabilities. Elemental mapping verified the consistent distribution of Co and W. Electrochemical measurements conducted in 3 M KOH, encompassing cyclic voltammetry (CV), galvanostatic charge-discharge (GCD), electrochemical impedance spectroscopy (EIS), and Tafel polarization, revealed that the CoWO₄-G displays enhanced specific capacitance, reduced charge transfer resistance, and improved cycling stability up to 10,000 cycles. The enhancements result from the influence of phytochemicals in the leaf extract on the surface properties and electronic behaviour of the material. This research emphasizes the viability of Corallocarpus epigeous assisted synthesis as a sustainable approach for developing high-performance electrode materials intended for supercapacitor applications.

对可持续、高性能储能材料的追求促使了对绿色合成策略的研究。本研究采用两种方法合成钨酸钴纳米颗粒（CoWO4 NPs）：一种是利用珊瑚叶提取物（CoWO4- g）的绿色方法，另一种是传统的水热化学方法（CoWO4- h），比较它们的电化学性能。x射线衍射（XRD）分析证实了单斜CoWO4的形成，绿色法测得的晶粒尺寸为24.18 nm，化学法测得的晶粒尺寸为27.45 nm。FTIR分析证实了两种样品的相形成，FESEM图像显示了凝聚的球形形貌。利用HRTEM和粒度直方图验证了纳米尺度的尺寸，并证实了Debye-Scherrer和Williamson-Hall分析得出的晶体尺寸结果。BET表面积分析表明，CoWO4-G样品的表面积（77.3 m2/g）明显大于cowoo - h样品（49.6 m2/g），从而增强了电荷存储能力。元素映射验证了Co和w的一致分布。在3 M KOH中进行的电化学测量，包括循环伏安法（CV）、恒流充放电法（GCD）、电化学阻抗谱法（EIS）和Tafel极化，表明CoWO4-G具有增强的比电容、降低的电荷转移电阻和提高的循环稳定性，可达10,000次循环。这种增强是由于叶提取物中的植物化学物质对材料的表面性质和电子行为的影响。本研究强调了珊瑚藻辅助合成的可行性，作为一种可持续的方法来开发用于超级电容器应用的高性能电极材料。

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引用次数: 0

Eco-friendly synthesis and photocatalytic application of rGO-MgO nanocomposites for eosin Y dye degradation rGO-MgO纳米复合材料降解伊红Y染料的生态合成及光催化应用

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-09-03 DOI: 10.1016/j.chphi.2025.100939

Nethra Kuruthukulangara , D. Thirumalai , I.V. Asharani

Reduced graphene oxide-magnesium oxide nanocomposites (rGO-MgO NCs) were synthesized via a green and sustainable route using Saraca asoca leaf (Sa-leaf) extract as a natural reducing and capping agent. Graphene oxide, prepared using the modified Hummers method, was reduced and combined with MgO nanoparticles (MgO NPs) through a simple grinding technique. Structural and morphological characterizations confirmed the formation of a crystalline face-centered cubic MgO phase with nanorod and spherical morphologies uniformly distributed on rGO sheets. The nanocomposites exhibited an average particle size of 21.5 nm and a reduced band gap of 2.84 eV, enhancing charge separation and visible-light absorption. Under 500 W visible-light irradiation, the rGO-MgO NCs achieved 92.4% degradation of Eosin Y (EY) dye, following first-order kinetics, and demonstrated excellent stability and reusability across multiple cycles. Furthermore, ECOSAR-based toxicity predictions indicated that the degradation byproducts were environmentally benign. These findings highlight the potential of Sa-leaf-mediated rGO-MgO NCs as efficient, sustainable, and eco-friendly photocatalysts for wastewater remediation.

采用绿色、可持续的方法，以刺叶提取物为天然还原剂和封盖剂，合成了还原性氧化石墨烯-氧化镁纳米复合材料（rGO-MgO NCs）。采用改进的Hummers方法制备氧化石墨烯，通过简单的研磨技术将其还原并与MgO纳米颗粒（MgO NPs）结合。结构和形态表征证实形成了面心立方MgO相，其纳米棒和球形形貌均匀分布在氧化石墨烯薄片上。纳米复合材料的平均粒径为21.5 nm，带隙减小到2.84 eV，增强了电荷分离和可见光吸收。在500 W可见光照射下，rGO-MgO纳米颗粒对伊红Y （EY）染料的降解达到92.4%，符合一级动力学，并表现出优异的稳定性和多次循环的可重复使用性。此外，基于ecosar的毒性预测表明，降解副产物对环境无害。这些发现强调了sa叶介导的rGO-MgO NCs作为废水修复中高效、可持续和环保的光催化剂的潜力。

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引用次数: 0

Eco-optimized PbO2CaO-B2O3 glasses for chargeless radiation shielding: An integrated experimental and theoretical investigation on the role of BaO and Sm2O3 doping 生态优化的PbO2CaO-B2O3无电荷辐射屏蔽玻璃：BaO和Sm2O3掺杂作用的综合实验和理论研究

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-09-02 DOI: 10.1016/j.chphi.2025.100936

Manjunatha , Mohamed Y. Hanfi , M.I. Sayyed , A.S. Bennal

The pursuit of efficient, stable, lead-compatible, and transparent radiation-shielding materials is vital for chargeless radiation, such as gamma and neutron shielding applications. In this study, a new series of BaO (19–25 mol %) and Sm₂O₃ (1–4 mol %) doped 11PbO₂-xBaO-10CaO-(79-x-y)B₂O₃-ySm₂O₃ glasses were synthesized via the conventional melt-quenching technique. X-ray diffraction (XRD) analysis confirmed the amorphous nature and ensured its structural uniformity of the samples. Density measurements showed a significant increase from 3.953 to 4.388 g/cm³ with increasing BaO and Sm₂O₃ content. The gamma radiation shielding performance was experimentally determined using a NaI(Tl) detector with gamma sources, including ¹³³Ba, ²²Na, ¹³⁷Cs, and ⁶⁰Co isotopes. Theoretical evaluations of radiation shielding parameters, including the mass attenuation coefficient, linear attenuation coefficient, half-value layer, tenth value layer, mean free path, and effective atomic number, were performed using the Phy-X/PSD database. At 356 keV, the LAC increased from 0.587 cm^-1 for the sample containing 1 mol % Sm₂O₃ to 0.650 cm^-1 for the sample containing 4 mol % Sm₂O₃. The neutron shielding effectiveness was assessed using the effective removal cross-section (Σ_R) of the material. The MFP at 356 keV decreased from 1.649 cm in the base glass (19BaO + 1Sm₂O₃) to 1.458 cm (25BaO + 4Sm₂O₃) in the optimized composition. The combined presence of BaO and Sm₂O₃ produced a synergistic effect, making these glasses promising candidates for advanced radiation-shielding applications.

追求高效，稳定，铅兼容和透明的辐射屏蔽材料对于无电荷辐射至关重要，例如伽马和中子屏蔽应用。本研究采用传统的熔淬技术合成了BaO （19-25 mol %）和Sm2O3 （1-4 mol %）掺杂的11PbO2-xBaO-10CaO-(79-x-y)B2O3-ySm2O3玻璃。x射线衍射（XRD）分析证实了样品的非晶态性质，保证了样品的结构均匀性。随着BaO和Sm2O3含量的增加，密度从3.953 g/cm3显著增加到4.388 g/cm3。采用含有133Ba、22Na、137Cs和60Co同位素的NaI（Tl）探测器，实验测定了其屏蔽γ辐射的性能。利用Phy-X/PSD数据库对辐射屏蔽参数进行了理论评价，包括质量衰减系数、线性衰减系数、半值层、十值层、平均自由程和有效原子序数。在356 keV时，LAC从含有1 mol % Sm2O3的样品的0.587 cm-1增加到含有4 mol % Sm2O3的样品的0.650 cm-1。利用材料的有效去除截面（ΣR）评估中子屏蔽效果。在356 keV下，MFP从基片玻璃（19BaO + 1Sm2O3）的1.649 cm下降到优化后的25BaO + 4Sm2O3的1.458 cm。BaO和Sm2O3的结合产生了协同效应，使这些玻璃成为先进辐射屏蔽应用的有希望的候选者。

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引用次数: 0

Efficient modeling of dynamic properties in K3C60 using machine learning force fields 基于机器学习力场的K3C60动态特性高效建模

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-09-01 DOI: 10.1016/j.chphi.2025.100931

Ran Mo , Zhishuo Huang , Liviu Ungur

Dynamic properties of the alkali-doped molecular crystal K

_{3}

C₆₀ are investigated using machine learning force field (MLFF). Our trained force fields successfully reproduce phonons comparable to those from density functional theory 10-times faster in computational efficiency. Specific heat with MLFF also show good agreement with experimental data, demonstrating its reliability for thermodynamic analysis. Two descriptor schemes, Smooth Overlap of Atomic Positions and Atomic Cluster Expansion, are employed and systematically compared. This study represents the first detailed exploration of dynamic properties in molecular crystals using MLFF, highlighting MLFF’s potential in more complex molecular crystals, such as C₆₀ disorder in fullerides, molecular melting.

利用机器学习力场（MLFF）研究了碱掺杂分子晶体K3C60的动态特性。我们训练的力场成功地再现了与密度泛函理论相当的声子，计算效率提高了10倍。MLFF的比热与实验数据吻合较好，证明了其在热力学分析中的可靠性。采用了原子位置平滑重叠和原子簇展开两种描述方案，并进行了系统的比较。这项研究代表了MLFF在分子晶体动力学性质上的首次详细探索，突出了MLFF在更复杂的分子晶体中的潜力，如富勒化物中的C60无序，分子熔化。

引用次数: 0