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An experimental and theoretical aided 2D MoS2 nanoflowers strategy for rapid visual sensing of Gallic acid in food and clinical matrixes 一种实验和理论辅助的二维 MoS2 纳米花战略,用于食品和临床基质中没食子酸的快速视觉传感
IF 6.2 Q1 CHEMISTRY, PHYSICAL Pub Date : 2024-02-24 DOI: 10.1016/j.apsadv.2024.100581
Aizaz Khan , Huma Ajab , Asim Yaqub , Khurshid Ayub , Muhammad Yar , Habib Ullah

Gallic acid (GA), an important phenolic component, is gaining popularity due to its biological and industrial applications. However, its rapid expansion can be hazardous, causing cancer and gene damage, making the design of a low-cost and fast GA sensor difficult. We used a single-step hydrothermal approach to synthesize MoS2 nanoparticles for colorimetric detection of GA. The nanoparticles were analyzed using techniques like; UV–Vis spectroscopy, FT-IR spectroscopy, SEM, EDX and XRD. The optimization of key parameters such as MoS2 concentration (2.0 mg), temperature (30 °C), and pH (7) resulted in a limit of detection (LOD) of 0.125 × 10−6 M with a dynamic range of 0.5 to 36 × 10−6 M. MoS2 nanoflowers performed as nanozymes in the filter paper-based sensor, catalyzing 3, 3′, 5, 5′-tetramethylbenzidine (TMB) oxidation, while GA acted as an inhibitor to prevent further reaction progression. The detection was made feasible through capturing an image support by an ordinary smartphone and the steady-state kinetic study validated MoS2 nanoflowers' affinity for sensing H2O2. The sensor performed well in real-world samples such as diet tea, green tea, water, blood serum, and urine, with recovery rates ranging from 93.2 % to 102.1 %. Density functional theory calculations were applied to provide an insight into GA-MoS2 binding interactions and changes in electronic properties. With all of these merits, we believe MoS2 nanoparticles can provide low-cost and portable filter paper-based strips as a sensing platform for visual assessment of GA.

没食子酸(GA)是一种重要的酚类成分,因其在生物和工业领域的应用而越来越受欢迎。然而,没食子酸的快速膨胀会带来危害,导致癌症和基因损伤,因此设计一种低成本、快速的没食子酸传感器十分困难。我们采用一步水热法合成了用于比色检测 GA 的 MoS2 纳米粒子。我们使用紫外可见光谱、傅立叶变换红外光谱、扫描电镜、电子衍射X射线和 X射线衍射等技术对纳米颗粒进行了分析。通过优化关键参数,如 MoS2 浓度(2.0 毫克)、温度(30 °C)和 pH 值(7),检测限(LOD)为 0.125 × 10-6 M,动态范围为 0.5 至 36 × 10-6 M。在基于滤纸的传感器中,MoS2 纳米流体充当纳米酶,催化 3,3′,5,5′-四甲基联苯胺(TMB)氧化,而 GA 则充当抑制剂,阻止反应进一步进行。通过普通智能手机捕捉图像支持进行检测是可行的,稳态动力学研究验证了 MoS2 纳米花感应 H2O2 的亲和力。该传感器在减肥茶、绿茶、水、血清和尿液等实际样品中表现良好,回收率在 93.2 % 到 102.1 % 之间。应用密度泛函理论计算深入了解了 GA-MoS2 的结合相互作用和电子特性的变化。鉴于上述优点,我们相信 MoS2 纳米粒子可以提供低成本、便携式的滤纸条,作为可视化评估 GA 的传感平台。
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引用次数: 0
Improved corrosion resistance of AZ31B Mg alloy by eco-friendly flash-PEO coatings 利用环保型闪蒸聚醚涂层提高 AZ31B 镁合金的耐腐蚀性能
IF 6.2 Q1 CHEMISTRY, PHYSICAL Pub Date : 2024-02-23 DOI: 10.1016/j.apsadv.2024.100587
E. Merino , A. Raja Chandrasekar , A. Pakseresht , M. Mohedano , A. Durán , Y. Castro

The aim of this work was the preparation of an environmentally friendly protective coating on the AZ31B alloy using Flash plasma electrolytic oxidation (F-PEO) process. It was developed with different electrolyte compositions, that determine the morphology and properties of the coatings, this being crucial to understand the anti-corrosion properties. The incorporation of carbonate ions to the electrolyte proved to enhance the electrical response of the F-PEO process, resulting in a more efficient process with an energy reduced consumption of 1.1 kW h m−2μm−1. Surface and cross-sectional morphology analysis of the coatings revealed the presence of isolated pores structure with small pore size (less than 1 µm) that delays the infiltration of aggressive ions towards the substrate. The characterisation by XRD, EDX and Raman spectroscopy showed the presence of amorphous carbonate and phosphate phases in the FPEO-CO layer, that provide a self-restauration effect through a dissolution/reprecipitation mechanism. The lowest value of the corrosion current density was obtained for FPEO-CO coating, 4.60 × 10−7 A·cm−2, together with the highest impedance modulus (f<0.1 Hz), ⁓104 Ω·cm2, two orders of magnitude higher than the AZ31B Mg alloy. Furthermore, the corrosion protection properties of FPEO-CO coating were also analysed through an immersion test in 3.5 wt.% NaCl, confirming the excellent response of the coating for long times up to 336 h (2 weeks). The synergy between a more compact coating and the self-repairing ability of carbonate amorphous species plays a critical role in improving the corrosion resistance properties of the AZ31B Mg alloy, offering an eco-friendly alternative to chromate conversion coatings.

这项工作的目的是利用闪烁等离子电解氧化(F-PEO)工艺在 AZ31B 合金上制备环保型保护涂层。开发过程中使用了不同的电解质成分,这些成分决定了涂层的形态和性能,这对于了解涂层的防腐蚀性能至关重要。事实证明,在电解质中加入碳酸根离子可增强 F-PEO 工艺的电反应,从而提高工艺效率,降低能耗 1.1 kW h m-2μm-1。涂层的表面和横截面形态分析表明,存在孔径小于 1 微米的孤立孔结构,可延缓侵蚀性离子向基底的渗透。XRD、EDX 和拉曼光谱表征显示,FPEO-CO 涂层中存在无定形的碳酸盐和磷酸盐相,通过溶解/再沉淀机制产生自恢复效应。FPEO-CO 涂层的腐蚀电流密度值最低,为 4.60 × 10-7 A-cm-2,阻抗模量(f<0.1 Hz)最高,为 ⁓104 Ω-cm2,比 AZ31B 镁合金高两个数量级。此外,还通过在 3.5 wt.% NaCl 溶液中的浸泡试验分析了 FPEO-CO 涂层的防腐蚀性能,结果表明该涂层在长达 336 h(2 周)的时间内都具有出色的反应能力。更紧凑的涂层与碳酸盐无定形物质的自我修复能力之间的协同作用在提高 AZ31B 镁合金的耐腐蚀性能方面发挥了关键作用,为铬酸盐转化涂层提供了一种环保型替代品。
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引用次数: 0
Eco-innovative electrochemical sensing for precise detection of vanillin and sulfadiazine additives in confectioneries 用于精确检测糖果中香兰素和磺胺嘧啶添加剂的生态创新电化学传感技术
IF 6.2 Q1 CHEMISTRY, PHYSICAL Pub Date : 2024-02-23 DOI: 10.1016/j.apsadv.2024.100584
Yen-Yi Lee , Balasubramanian Sriram , Sea-Fue Wang , Megha Maria Stanley , Wan-Ching Lin , Sakthivel Kogularasu , Guo-Ping Chang-Chien , Mary George

The continuous emergence of food additives and contaminants in edibles, especially confectioneries, demands advanced detection methods to ensure public health and safety. Vanillin (VAL) and sulfadiazine (SD) are of paramount concern due to their extensive application in various products. While VAL is favored for its flavoring attributes, SD, a common antibiotic, can inadvertently contaminate food items. For accurate and swift detection of these compounds, we introduced an innovative electrochemical sensor using cobalt oxide nanostructures. Notably, synthesizing these nanostructures through a green approach using glucose and starch is a significant advancement, offering both environmental benefits and enhanced material properties. The novelty of the material lies in its eco-friendly synthesis route and superior electrocatalytic performance. Preliminary results indicate a promising limit of detection (LOD) VAL= 0.003 µM & SD= 0.0055 µM and a broad linear range 0.02–209 µM emphasizing its potential for real-world food quality monitoring. This work, therefore, provides a crucial intersection of sustainable material synthesis and effective food contaminant detection, heralding a new era in food safety evaluation.

食品(尤其是糖果)中食品添加剂和污染物的不断涌现要求采用先进的检测方法来确保公众健康和安全。香兰素(VAL)和磺胺嘧啶(SD)因广泛应用于各种产品而备受关注。VAL 因其调味特性而备受青睐,而 SD 则是一种常见的抗生素,可能会在不经意间污染食品。为了准确、快速地检测这些化合物,我们利用氧化钴纳米结构推出了一种创新的电化学传感器。值得注意的是,通过使用葡萄糖和淀粉的绿色方法合成这些纳米结构是一项重大进步,不仅具有环境效益,还增强了材料性能。该材料的新颖之处在于其环保的合成路线和卓越的电催化性能。初步结果表明,该材料的检测限(LOD)为 VAL= 0.003 µM & SD= 0.0055 µM,线性范围为 0.02-209 µM。因此,这项工作为可持续材料合成和有效的食品污染物检测提供了一个重要的交叉点,预示着食品安全评估进入了一个新时代。
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引用次数: 0
Influence of preparation techniques on the structural and electrical properties of PVdF-HFP/P123 blend polymer membranes for energy storage applications 制备技术对用于储能应用的 PVdF-HFP/P123 共混聚合物膜的结构和电气性能的影响
IF 6.2 Q1 CHEMISTRY, PHYSICAL Pub Date : 2024-02-22 DOI: 10.1016/j.apsadv.2024.100583
Pavithra S , Sasikumar Moorthy , Pauline Sheeba S , Brusly Solomon A , Senthil Kumar P , Sakunthala A

Exploration of blend polymer membrane with desire performances is a highly essential research topic because it makes them as key component of the battery technologies. However, the blend membrane cannot simultaneously meet out the high electrical insulation and ion conductivity. Here, we report porous PVdF-HFP based polymer membrane blended with P123 polymer which is prepared by phase inversion technique and along with solution casting technique for comparison. Especially, the major improvements can be claimed with porous PVdF-HFP blend with P123 matrix by phase inversion process that could be mainly due to increasing the disorganize crystallinity of the PVdF-HFP, thereby enhancing the ionic conductivity of PVdF-HFP/P123 than the same prepared by traditional solution casting. More importantly, our studies reveals that, besides having an effect of crystallinity and high ionic conduction PVdF-HFP/P123 blend matrix yield homogeneous pores with higher pore density when prepared by phase inversion approach. We attribute this to remarkable enhancement in higher electrolyte uptake and higher cation transport in the blend membrane. This facilitates high ionic conductivity of 7.06 × 10−5 S/cm and electrochemical stability of 2.8 V,while the solution casting approach display low ionic conductivity of 1.63 × 10−6 S/cm and electrochemical stability of 2.2 V, respectively. A symmetric supercapacitor device is fabricated with the membrane prepared by phase inversion process, resulting in a high specific capacitance of 80 F/g at the current density of 0.25 A/g with 90.51% specific capacitance retention at 0.5 A/g. The energy density of 90.9 W/kg can be achieved at the power density of 0.375 W/kg.

探索具有理想性能的聚合物共混膜是一个非常重要的研究课题,因为它使聚合物共混膜成为电池技术的关键组成部分。然而,共混膜无法同时满足高电气绝缘性和离子导电性的要求。在此,我们报告了基于 PVdF-HFP 的多孔聚合物膜与 P123 聚合物的混合物,该混合物是通过相反转技术和溶液浇铸技术制备的,并进行了比较。与传统的溶液浇注法相比,通过相反转工艺制备的多孔 PVdF-HFP 与 P123 基体共混膜的性能有了显著提高,这主要是由于 PVdF-HFP 的无组织结晶度增加,从而提高了 PVdF-HFP/P123 的离子导电性。更重要的是,我们的研究揭示了 PVdF-HFP/P123 混合基质在采用相反转方法制备时,除了具有结晶度和高离子传导性的效果外,还能产生具有更高孔隙密度的均匀孔隙。我们将此归因于混合膜中电解质吸收和阳离子传输的显著增强。这有助于获得 7.06 × 10-5 S/cm 的高离子电导率和 2.8 V 的电化学稳定性,而溶液浇铸法则分别显示出 1.63 × 10-6 S/cm 的低离子电导率和 2.2 V 的电化学稳定性。利用相反转工艺制备的膜制备了一种对称超级电容器器件,在电流密度为 0.25 A/g 时,比电容高达 80 F/g,在 0.5 A/g 时比电容保持率为 90.51%。在功率密度为 0.375 W/kg 时,能量密度可达 90.9 W/kg。
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引用次数: 0
Electrospun Mo2C-embedded carbon nanofibers: A promising material for supercapacitors with enhanced electrochemical performance 电纺 Mo2C 嵌入碳纳米纤维:电化学性能更强的超级电容器的理想材料
IF 6.2 Q1 CHEMISTRY, PHYSICAL Pub Date : 2024-02-21 DOI: 10.1016/j.apsadv.2024.100582
Jeevani Ragupathi , Premkumar Jayaraman , Jeyakiruba Palraj , Moorthi Pichumani , Helen Annal Therese

Recently there has been a growing fascination with two-dimensional (2D) materials, driven by their remarkable and distinctive characteristics. This paper introduces a straightforward, efficient, and affordable approach for producing Mo2C@CNF nanocomposite electrodes by using the Electrospinning (E-Spun) technique and subsequent calcination process. The Mo2C@CNF-1 and Mo2C@CNF-2 are E-spun, iodized, and notably Mo2C@CNF-2 is carried out by the ageing process. The purpose of the iodization and ageing process before carbonization is to create a stronger C=C backbone and to reduce carbon loss during the formation of carbon nanofiber. The physical properties of the sample were characterized using XRD, HRSEM, EDAX, HRTEM, XPS, and BET. Further, their electrochemical performance is comparatively studied for supercapacitor applications in three-electrode setups. The Mo2C@CNF-2 exhibits a high specific capacitance of 873 F g−1 with a coulombic efficiency of 88.4 % at 1 A g-1 current density. Further studies on the electrochemical performance of symmetric Mo2C@CNF-2 devices show 126 F g−1 capacitance indicating its good electrochemical performance at 0.1 A g−1. Furthermore, the charge storage kinetics studied for the Mo2C@CNF-2 device, shed light on the insertion/de-insertion process of electrolytic ions being responsible for its excellent performance.

近来,二维(2D)材料因其显著而独特的特性日益受到人们的关注。本文介绍了一种利用电纺丝(E-Spun)技术和后续煅烧工艺生产 Mo2C@CNF 纳米复合电极的简单、高效、经济的方法。Mo2C@CNF-1和Mo2C@CNF-2经过电纺丝和碘化处理,特别是Mo2C@CNF-2经过老化处理。在碳化之前进行碘化和老化处理的目的是为了形成更强的 C=C 主干,减少碳纳米纤维形成过程中的碳损失。利用 XRD、HRSEM、EDAX、HRTEM、XPS 和 BET 对样品的物理性质进行了表征。此外,还比较研究了它们在三电极设置的超级电容器应用中的电化学性能。Mo2C@CNF-2 的比电容高达 873 F g-1,在 1 A g-1 电流密度下的库仑效率为 88.4%。对对称 Mo2C@CNF-2 器件电化学性能的进一步研究显示,其电容为 126 F g-1,表明其在 0.1 A g-1 电流密度下具有良好的电化学性能。此外,对 Mo2C@CNF-2 器件的电荷存储动力学研究表明,电解离子的插入/脱出过程是其优异性能的原因。
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引用次数: 0
Effect of process parameters on the corrosion kinetics and mechanism of nanosecond laser surface structured titanium alloy (Ti6Al4V) 工艺参数对纳秒激光表面结构钛合金 (Ti6Al4V) 腐蚀动力学和机理的影响
IF 6.2 Q1 CHEMISTRY, PHYSICAL Pub Date : 2024-02-20 DOI: 10.1016/j.apsadv.2024.100580
Dileep Madapana , Ravi Bathe , Indranil Manna , Jyotsna Dutta Majumdar

In this study, laser surface structuring (LSS) of Ti6Al4V was carried out using an Nd:YLF laser with a second harmonic wavelength of 527 nm and a pulse duration of 100 ns at varied laser fluence, scan speed, and line spacing. A detailed study of the effect of process parameters on surface topography, microstructure, composition, phase, contact angle, electrochemical behavior, and bioactivity was undertaken. Nanosecond pulsed laser irradiation with overlapping resulted in the formation of linear continuous grooves on the surface due to ablation/evaporation of materials. There is the formation of oxides of titanium (TiO2 and Ti2O3) whose mass fractions varied with process parameters. The average microhardness of the laser-structured region was improved (393 VHN - 535 VHN) as compared to the as-received Ti6Al4V (303 VHN). The contact angle of simulated body fluid (SBF) against the structured surface (58°- 123°) showed increased contact angle as compared to as-received samples (50°). The laser surface structuring exhibited a superior corrosion resistance property (in SBF) as compared to as-received Ti6Al4V. The mechanism of corrosion behavior was established by electrochemical impedance spectroscopic study (in SBF). The optimum process parameter for the LSS of Ti6Al4V with enhanced hardness and corrosion resistance was derived. The LSS surface processed under the optimum parameters measured by immersing in SBF revealed a higher deposition of calcium phosphate as compared to the as-received Ti6Al4V.

本研究使用二次谐波波长为 527 nm、脉冲持续时间为 100 ns 的 Nd:YLF 激光器,在不同的激光通量、扫描速度和线间距条件下,对 Ti6Al4V 进行了激光表面结构化 (LSS)。详细研究了工艺参数对表面形貌、微观结构、成分、相位、接触角、电化学行为和生物活性的影响。由于材料的烧蚀/蒸发,重叠的纳秒脉冲激光照射导致表面形成了线性连续沟槽。形成了钛的氧化物(TiO2 和 Ti2O3),其质量分数随工艺参数的变化而变化。与接收的 Ti6Al4V(303 VHN)相比,激光结构区域的平均显微硬度有所提高(393 VHN - 535 VHN)。模拟体液 (SBF) 与结构化表面的接触角(58°- 123°)与接收样品(50°)相比有所增加。与原样相比,激光表面结构化 Ti6Al4V(在 SBF 中)表现出更优越的耐腐蚀性能。通过电化学阻抗光谱研究(在 SBF 中)确定了腐蚀行为的机理。得出了提高 Ti6Al4V LSS 硬度和耐腐蚀性的最佳工艺参数。通过在 SBF 中浸泡测量,在最佳参数下加工的 LSS 表面显示,与收件后的 Ti6Al4V 相比,磷酸钙沉积量更高。
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引用次数: 0
Application, development, and challenges of stealth materials/structures in next-generation aviation equipment 隐形材料/结构在下一代航空设备中的应用、发展和挑战
IF 6.2 Q1 CHEMISTRY, PHYSICAL Pub Date : 2024-02-01 DOI: 10.1016/j.apsadv.2024.100575
Li Jin, Yiming Zhao, Chen Chen, Jianwei Zhang, Yonglyu He, Changping Yin, Nan Wu, Jun Tang, Suli Xing

Accessing the electromagnetic spectrum is the essence of modern warfare, which is determined by the detection direction, the airframe structure, and the material. Modern aviation equipment with a long strike range, penetration, and strong sensing and rapid decision-making capabilities is the key to capturing spectrum access. The development of penetration detection can promote the application of stealth materials/structures in next-generation aviation equipment, though the design of component-level stealth structures is constrained by aerodynamic efficiency, maneuverability, and preparation processes. Panel-level stealth material/structure design provides new avenues for the development of next-generation aviation equipment. This paper reviews the key advances and future challenges for stealth materials/structures. The main content focuses on the detection technology and application of stealth materials/structures in aviation equipment and the challenges posed by stealth materials/structures in terms of aviation equipment maintenance. Furthermore, this study addresses the opportunities and development tendencies of stealth materials/structures.

获取电磁频谱是现代战争的精髓,这是由探测方向、机体结构和材料决定的。打击距离远、穿透力强、感知和快速决策能力强的现代航空装备是获取频谱的关键。穿透探测技术的发展可以促进隐身材料/结构在下一代航空装备中的应用,但部件级隐身结构的设计受到气动效率、机动性和准备过程的限制。面板级隐身材料/结构设计为下一代航空设备的开发提供了新的途径。本文回顾了隐身材料/结构的主要进展和未来挑战。主要内容侧重于航空设备中隐身材料/结构的检测技术和应用,以及隐身材料/结构在航空设备维护方面带来的挑战。此外,本研究还探讨了隐身材料/结构的机遇和发展趋势。
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引用次数: 0
Preferentially oriented m-tuned WO3 thin-films photocatalysts for the multitargeted degradation of organic molecules 用于多目标降解有机分子的优先定向 m 调谐 WO3 薄膜光催化剂
IF 6.2 Q1 CHEMISTRY, PHYSICAL Pub Date : 2024-02-01 DOI: 10.1016/j.apsadv.2024.100573
Yogesh M. Chitare , Vikas V. Magdum , Shirin P. Kulkarni , Shweta V. Talekar , Shraddha A. Pawar , Prashant D. Sawant , Dhanaji B. Malavekar , Umakant M. Patil , Chandrakant D. Lokhande , Jayavant L. Gunjakar

In this work, morphology-tuned tungsten oxide (m-tuned WO3) thin films are deposited on a glass substrate by a simple and cost-effective chemical bath deposition (CBD) method. The deposition pH is varied to tune the physicochemical properties of m-tuned WO3 thin films. The m-tuned WO3 thin films show an orthorhombic crystal structure with a preferred orientation along the (020) plane. The morphological study demonstrated the conversion of ‘rice hull’ to ‘interlocked nanosheets’ to ‘reticulated nanosheets composed of nanorods’ upon changing pH, highlighting the significant role of pH in m-tuned WO3 thin film synthesis. The m-tuned WO3 thin films show good absorption in the visible-light region (390–780 nm) of the solar spectrum. The m-tuned WO3 thin films are used for the visible light active photocatalytic degradation of organic molecules such as methylene blue (MB), rhodamine B (Rh B), and tetracycline hydrochloride (TC). The optimized m-tuned WO3 thin film shows maximum photocatalytic performance of 95, 94, and 86 % in 180 min for MB, Rh B, and TC, respectively. The present study demonstrates the usefulness of the CBD method for the deposition of m-tuned WO3 and improved photocatalytic performance.

在这项研究中,通过一种简单而经济有效的化学沉积(CBD)方法,在玻璃基底上沉积了形态调谐氧化钨(m-tuned WO3)薄膜。通过改变沉积的 pH 值来调整 m-tuned WO3 薄膜的物理化学特性。m-tuned WO3 薄膜呈现出沿 (020) 平面优先取向的正方晶体结构。形态学研究表明,在改变 pH 值时,"稻壳状 "向 "交错纳米片 "转变,再向 "由纳米棒组成的网状纳米片 "转变,突出了 pH 值在 m-tuned WO3 薄膜合成中的重要作用。m-tuned WO3 薄膜在太阳光谱的可见光区域(390-780 纳米)显示出良好的吸收性。m-tuned WO3 薄膜可用于可见光活性光催化降解亚甲基蓝(MB)、罗丹明 B(Rh B)和盐酸四环素(TC)等有机分子。经过优化的 m-tuned WO3 薄膜在 180 分钟内对 MB、Rh B 和 TC 的光催化性能分别达到 95%、94% 和 86%。本研究证明了 CBD 方法在沉积 m-tuned WO3 和改善光催化性能方面的实用性。
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引用次数: 0
Engineering effective separation of photo-assisted charge carriers by provoking fenton-like reaction for degradation of rhodamine B dye 通过引发类似芬顿的反应,有效分离光助电荷载流子,降解罗丹明 B 染料
IF 6.2 Q1 CHEMISTRY, PHYSICAL Pub Date : 2024-02-01 DOI: 10.1016/j.apsadv.2024.100576
A. Rebekah , Reddyprakash Maddipatla , Chadrasekhar Loka , Sagarika Sahoo , Kee-Sun Lee

Developing a photocatalyst for environmental remediation with extortionate visible light absorption capability and low reunion of photogenerated charge carriers is of tremendous interest. Considering this, the present work reports the fabrication of a low-cost and eco-friendly Fe-doped WO3/BiVO4 photocatalyst prepared by the facile one-step hydrothermal technique. The photocatalyst outperformed in the removal of rhodamine B dye than the pristine samples. The XRD and Raman spectroscopy analysis affirms the successful doping of the Fe cations within the WO3 crystal structure. The absorption studies reveal the redshift to higher wavelengths which elucidates the enhancement of oxygen vacancy, and the band gap value changes are also apparent due to the heterojunction scheme of the photocatalyst. The time-resolved photoluminescence studies substantiate the effective reduction in the recombination rate with an average lifetime of 364 ns proving it to be an effective photocatalyst for the removal of rhodamine B dye. The catalyst revealed outstanding performance with 94.3 % removal of rhodamine B dye within 6 h. However, the removal efficiency was higher at pH 14 with a degradation of 92.6 % (100 min) corroborating that the influence of hydroxyl radical greatly facilitates a Fenton-like reaction that provokes the degradation process faster. It was further confirmed from the scavenging analysis that, with the addition of an H2O2 scavenger the degradation rate is fast due to the formation of hydroxyl radicals that emerged from the fusion of H2O2 with superoxide radicals. This outperformance validates the competency of the photocatalyst in the removal of organic pollutants.

开发一种具有极强的可见光吸收能力和较低的光生电荷载流子重合率的用于环境修复的光催化剂具有极大的意义。有鉴于此,本研究报告采用简单的一步水热法技术制备了一种低成本、环保型掺杂铁的 WO3/BiVO4 光催化剂。该光催化剂对罗丹明 B 染料的去除效果优于原始样品。XRD 和拉曼光谱分析证实了在 WO3 晶体结构中成功掺入了铁阳离子。吸收研究揭示了向更高波长的红移,这阐明了氧空位的增强,而且由于光催化剂的异质结方案,带隙值也发生了明显变化。时间分辨光致发光研究证实,该催化剂的平均寿命为 364 ns,有效降低了重组率,证明它是去除罗丹明 B 染料的有效光催化剂。然而,在 pH 值为 14 时,去除率更高,降解率达 92.6%(100 分钟),这证实了羟基自由基的影响极大地促进了类似芬顿的反应,从而加快了降解过程。清除分析进一步证实,加入 H2O2 清除剂后,由于 H2O2 与超氧自由基融合形成羟自由基,降解速度加快。这种优异的性能验证了光催化剂在去除有机污染物方面的能力。
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引用次数: 0
Novel imidazole based ionic liquid as anti-corrosion additive for aluminum alloy: Combined experimental, DFT/MD simulation and soft computing approach 用作铝合金防腐蚀添加剂的新型咪唑基离子液体:实验、DFT/MD 模拟和软计算相结合的方法
IF 6.2 Q1 CHEMISTRY, PHYSICAL Pub Date : 2024-02-01 DOI: 10.1016/j.apsadv.2024.100578
Daniel Iheanacho Udunwa , Okechukwu Dominic Onukwuli , Simeon Chukwudozie Nwanonenyi , Chinyere Blessing Ezekannagha

The anti-corrosion effectiveness of novel 1‑butyl‑3-methylimidazolium tetrachloroindate ionic liquid ([C4MIM][InCl4] (IL)) for aluminum-silicon-titanium (Al-Si-Ti) based aluminum alloy in 1mole (M) potassium hydroxide (KOH) electrolyte at 303–343 K was explored in the current study. To realize this, standard methods such as weight loss, electrochemical investigation, density functional theory (DFT)/molecular dynamics simulation (MD-simulation), scanning electron microscope (SEM), and scanning force microscopy (SFM), were employed to scrutinize the anti-corrosion successfulness of [C4MIM][InCl4] for aluminum alloy in KOH solution. From our findings, the ionic liquid mitigated the corrosion of Al-Si-Ti aluminum alloy, and the inhibition efficiency (IE%) is enhanced with improved ionic liquid concentration. The inhibition efficiencies obtained at 0.8 g/L [C4MIM][InCl4] concentration were 88.46%, 82%, and 82.35%, for gravimetric, potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) procedures, respectively. PDP result disclosed [C4MIM][InCl4] performed like a mixed-type inhibitor of a cathodic predominance. The SEM/SFM examination proved that the ionic liquid developed a shield coat on the metal alloy surface. The thermodynamic probe disclosed [C4MIM][InCl4] molecules fastened onto Al-Si-Ti aluminum alloy surface by physisorption mechanism and best fitted the Frumkin adsorption isotherm model. The DFT/MD-simulation procedure confirmed the adsorption configuration and orientation of [C4MIM][InCl4] molecules in gas and aqueous phase which is in harmony with the experimental discovering. Simulated neural network (SNN), and the adaptive neuro-fuzzy inference system (ANFIS) were deployed for a robust training, forecast and modeling of the interactive effects of the input parameters and the expected feedback, Herein, training via the ANN and ANFIS designs without (GA), as well as computing the statistical indices such as the mean squared error (MSE), hybrid fractional error function (HYBRID%), absolute average relative error (AARE), Marquardt's percentage standard deviation (MPSED%) and r-squared (R2) were employed to appraise the models capability. The optimal IE% forecasted was 88.4842% and 89.0643%, for the ANN and ANFIS, respectively. Based on the numerical values of the ANN and ANFIS parameters calculated much acceptance was accorded to the ANFIS model over the ANN due its high degree of precision and robustness. The aftermath of this study furnishes additional information on systematic plan of corrosion mitigation, and proffer useful instructions for the logical use of [C4MIM][InCl4] as anti-corrosion additive for Al-Si-Ti aluminum alloy threatened by alkaline solution.

本研究探讨了新型 1-丁基-3-甲基咪唑鎓四氯茚酸盐离子液体([C4MIM][InCl4] (IL))在 303-343 K 的 1mole (M) 氢氧化钾 (KOH) 电解液中对铝硅钛(Al-Si-Ti)基铝合金的防腐蚀效果。为此,我们采用了失重、电化学研究、密度泛函理论(DFT)/分子动力学模拟(MD-simulation)、扫描电子显微镜(SEM)和扫描力显微镜(SFM)等标准方法,仔细研究了[C4MIM][InCl4]在 KOH 溶液中对铝合金的防腐效果。研究结果表明,离子液体可减轻 Al-Si-Ti 铝合金的腐蚀,随着离子液体浓度的提高,抑制效率(IE%)也随之提高。在 0.8 g/L [C4MIM][InCl4]浓度下,重量法、电位极化(PDP)法和电化学阻抗谱(EIS)法得到的抑制率分别为 88.46%、82% 和 82.35%。电位极化结果表明,[C4MIM][InCl4] 是一种阴极占优势的混合型抑制剂。SEM/SFM 检测证明,离子液体在金属合金表面形成了一层屏蔽层。热力学探究表明,[C4MIM][InCl4] 分子是通过物理吸附机制吸附在 Al-Si-Ti 铝合金表面的,最符合弗鲁姆金吸附等温线模型。DFT/MD 模拟程序证实了 [C4MIM][InCl4]分子在气相和水相的吸附构型和取向与实验结果一致。模拟神经网络(SNN)和自适应神经模糊推理系统(ANFIS)被用于对输入参数和预期反馈的交互影响进行稳健的训练、预测和建模、采用了均方误差 (MSE)、混合分数误差函数 (HYBRID%)、绝对平均相对误差 (AARE)、马夸特百分比标准偏差 (MPSED%) 和 r 平方 (R2) 等统计指标来评估模型的能力。ANN 和 ANFIS 预测的最佳 IE% 分别为 88.4842% 和 89.0643%。根据计算出的 ANN 和 ANFIS 参数的数值,ANFIS 模型因其高精度和鲁棒性而比 ANN 模型更受认可。本研究的结果为系统性腐蚀缓解计划提供了更多信息,并为合理使用 [C4MIM][InCl4] 作为受碱性溶液威胁的 Al-Si-Ti 铝合金的防腐蚀添加剂提供了有用的指导。
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Applied Surface Science Advances
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