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Nanoimprinting and backside ultraviolet lithography for fabricating metal nanostructures with higher aspect ratio. 纳米压印技术和背面紫外线光刻技术用于制造具有更高纵横比的金属纳米结构。
IF 2.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-07 DOI: 10.1088/1361-6528/ad8bcb
Yu-Chun Ding, Yung-Chun Lee

This paper introduces an innovative approach to increasing the aspect ratio of metal nanostructures fabricated using nanoimprint lithography (NIL). Although conventional NIL and metal lift-off processes can fabricate metal nanostructures, the achievable aspect ratio is often limited by the inherent constraints of NIL. In this study, we demonstrate that for an ultraviolet (UV) transparent substrate, metal nanostructures patterned via NIL can serve as a photomask. A negative-tone photoresist (PR) layer was then deposited on top of the patterned metal nanostructures. By illuminating the substrate from the backside with UV light and subsequently developing the PR, PR structures complementary and self-aligned to the metal layer were obtained. This enabled a second round of metal deposition and lift-off, thereby increasing the height of the metal structures and enhancing the aspect ratio. Experimentally, we demonstrated that this method can improve the aspect ratio from less than 1.0 to as high as 2.1. This paper also addresses the further developments and potential applications of this technique.

本文介绍了一种利用纳米压印光刻技术(NIL)提高金属纳米结构纵横比的创新方法。虽然传统的 NIL 和金属掀离工艺可以制造金属纳米结构,但可实现的高宽比往往受到 NIL 固有限制的制约。在本研究中,我们证明了对于紫外线(UV)透明基底,通过 NIL 制图案的金属纳米结构可用作光掩模。然后在图案化的金属纳米结构上沉积负色调光阻 (PR) 层。用紫外光从背面照射基底,然后显影负色调光刻胶,就能获得与金属层互补和自对准的负色调光刻胶结构。这就实现了第二轮金属沉积和脱模,从而增加了金属结构的高度并提高了纵横比。实验证明,这种方法可以将纵横比从小于 1.0 提高到高达 2.1。本文还探讨了这一技术的进一步发展和潜在应用。
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引用次数: 0
Enhancing mycotoxins detection through quantum dots-based optical biosensors. 通过量子点光学生物传感器加强霉菌毒素检测。
IF 2.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-07 DOI: 10.1088/1361-6528/ad8c4d
Mehdi Dadmehr, Farzaneh Shalileh, Morteza Hosseini

Quantum dot-based optical biosensors represent a significant advancement for detection of mycotoxins that are toxic secondary metabolites produced by fungi and pose serious health risk effects. This review highlights the importance of detection of filamentous fungi such as Aspergillus, Penicillium, Fusarium, Claviceps, and Alternaria in mycotoxin production, leading to contamination of agricultural products and subsequent health issues. Conventional detection methods such as thin-layer chromatography, high-performance liquid chromatography, gas chromatography, and enzyme-linked immunosorbent assay are discussed with their respective advantages and limitations. Then the innovative use of quantum dots (QDs) in fabrication of biosensors is discussed in the present review, emphasizing their unique optical properties, such as size-tunable fluorescence and high photostability. These properties enable the development of highly sensitive and specific biosensors for mycotoxin detection. The application of QD-based biosensors, based on their applied bioreceptors including antibodies, molecularly imprinted polymers and aptamer, is explored through various detection strategies and recent advancements. The review concludes by underscoring the potential of QD-based biosensors in providing portable, cost-effective, and efficient solutions for real-time monitoring of mycotoxin for enhancing food safety and protecting public health.

量子点光学生物传感器在检测霉菌毒素方面取得了重大进展,霉菌毒素是真菌产生的有毒次级代谢产物,对健康造成严重危害。本综述强调了检测丝状真菌(如曲霉、青霉、镰刀菌、棒孢霉和交替孢霉)在霉菌毒素生产中的重要性,这些霉菌毒素会导致农产品污染,进而引发健康问题。本文讨论了薄层色谱法、高效液相色谱法、气相色谱法和酶联免疫吸附测定法等传统检测方法各自的优势和局限性。然后,本综述讨论了量子点(QDs)在生物传感器制造中的创新应用,强调了其独特的光学特性,如尺寸可调的荧光和高光稳定性。这些特性使得高灵敏度和特异性生物传感器的开发成为可能。通过各种检测策略和最新进展,探讨了基于 QD 的生物传感器的应用,其应用的生物受体包括抗体、分子印迹聚合物和适配体。综述最后强调了基于 QD 的生物传感器在提供便携、经济、高效的霉菌毒素实时监测解决方案以提高食品安全和保护公众健康方面的潜力。
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引用次数: 0
From materials to structures: a holistic examination of achieving linearity in flexible pressure sensors. 从材料到结构:实现柔性压力传感器线性度的整体研究。
IF 2.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-05 DOI: 10.1088/1361-6528/ad8750
Pei Li, Yong Zhang, Chunbao Li, Xian Chen, Xin Gou, Yong Zhou, Jun Yang, Lei Xie

As a pivotal category in the realm of electronics skins, flexible pressure sensors have become a focal point due to their diverse applications such as robotics, aerospace industries, and wearable devices. With the growing demands for measurement accuracy, data reliability, and electrical system compatibility, enhancing sensor's linearity has become increasingly critical. Analysis shows that the nonlinearity of flexible sensors primarily originates from mechanical nonlinearity due to the nolinear deformation of polymers and electrical nonlinearity caused by changes in parameters such as resistance. These nonlinearities can be mitigated through geometric design, material design or combination of both. This work reviews linear design strategies for sensors from the perspectives of structure and materials, covering the following main points: (a) an overview of the fundamental working mechanisms for various sensors; (b) a comprehensive explanation of different linear design strategies and the underlying reasons; (c) a detailed review of existing work employing these strategies and the achieved effects. Additionally, this work delves into diverse applications of linear flexible pressure sensors, spanning robotics, safety, electronic skin, and health monitoring. Finally, existing constraints and future research prospects are outlined to pave the way for the further development of high-performance flexible pressure sensors.

柔性压力传感器是可穿戴电子设备领域的一个重要类别,由于其应用广泛,如人机界面和健康监测等,已成为一个焦点。为了满足这些应用的需要,人们设计出了新颖的材料设计和制造策略,以通过操纵机械和电气特性来提高设备性能。本研究主要回顾了近年来柔性压力传感器的发展,重点关注敏感材料和相关应用。首先,概述了各种传感器的基本工作机制。然后,探讨了不同的表面微结构或内部微结构对柔性传感器线性的影响。随后,我们深入探讨了线性柔性压力传感器的各种应用,包括机器人、安全、电子皮肤和健康监测等。最后,我们概述了现有的限制因素和未来的研究前景,为进一步开发高性能柔性压力传感器铺平了道路。
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引用次数: 0
TEOS modification for improved performance in perovskite solar cells: addressing the interface defects and charge transfer issues of SnO2ETL. 改性 TEOS 以提高过氧化物太阳能电池的性能:解决二氧化锡 ETL 的界面缺陷和电荷转移问题。
IF 2.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-05 DOI: 10.1088/1361-6528/ad7e32
Murat Ebic

The remarkable advancements in performance and rapid progress of perovskite solar cells (PSCs) in recent years have captured the interest of the photovoltaics (PVs) community. Nevertheless, defects occurring at the interface between the electron transporting layer (ETL) and perovskite, along with issues related to charge transfer, significantly impede the PV efficiency of these cells. In this study, we investigated the impact of tetraethyl orthosilicate (TEOS) on charge transfer and defect states at the interface by incorporating varying concentrations of TEOS into the SnO2ETL and modifying the interface between the ETL and perovskite. This process can passivate the defects at the ETL/perovskite (Cs0.05(FA0.85MA0.15)0.95Pb(I0.85Br0.15)3) interface and significantly extend the carrier lifetime. Moreover, TEOS modification plays a promising role in the growth kinetics of the perovskite films. As a result, a power conversion efficiency (PCE) of 20.0% was achieved with admissible phase stability in the presence of TEOS as dopant in SnO2ETL, while only 17.64% PCE was obtained for TEOS-free control structure. A promising PCE of 19.93% was achieved for ETL/TEOS/perovskite interface modification. This study presents a promising solution to address interface defects and charge transfer issues, which represent significant obstacles to the commercial scalability of PSCs.

近年来,包晶体太阳能电池(PSCs)在性能上的显著进步和快速发展吸引了光伏界的兴趣。然而,电子传输层(ETL)与过氧化物之间的界面缺陷以及与电荷转移相关的问题极大地阻碍了这些电池的光电效率。在这项研究中,我们通过在二氧化锡电子传输层(ETL)中加入不同浓度的正硅酸四乙酯(TEOS)并改变 ETL 与包晶之间的界面,研究了正硅酸四乙酯对电荷转移和界面缺陷状态的影响。这一过程可以钝化 ETL/包晶界面上的缺陷,并显著延长载流子的寿命。此外,TEOS 改性在包晶体薄膜的生长动力学中也发挥了重要作用。因此,在含有 TEOS 作为掺杂剂的 SnO2 ETL 中,实现了 20.0% 的功率转换效率(PCE)和可接受的相稳定性,而在不含 TEOS 的控制结构中仅获得了 17.64% 的 PCE。ETL/TEOS/perovskite 界面改性的 PCE 达到了 19.93%。这项研究为解决界面缺陷和电荷转移问题提供了一种很有前景的解决方案,而这些问题是 PSCs 商业化可扩展性的重大障碍。
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引用次数: 0
Roadmap on magnetic nanoparticles in nanomedicine. 纳米医学中的磁性纳米粒子路线图。
IF 2.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-05 DOI: 10.1088/1361-6528/ad8626
Kai Wu, Jian-Ping Wang, Niranjan A Natekar, Stefano Ciannella, Cristina González-Fernández, Jenifer Gomez-Pastora, Yuping Bao, Jinming Liu, Shuang Liang, Xian Wu, Linh Nguyen T Tran, Karla Mercedes Paz González, Hyeon Choe, Jacob Strayer, Poornima Ramesh Iyer, Jeffrey Chalmers, Vinit Kumar Chugh, Bahareh Rezaei, Shahriar Mostufa, Zhi Wei Tay, Chinmoy Saayujya, Quincy Huynh, Jacob Bryan, Renesmee Kuo, Elaine Yu, Prashant Chandrasekharan, Benjamin Fellows, Steven Conolly, Ravi L Hadimani, Ahmed A El-Gendy, Renata Saha, Thomas J Broomhall, Abigail L Wright, Michael Rotherham, Alicia J El Haj, Zhiyi Wang, Jiarong Liang, Ana Abad-Díaz-de-Cerio, Lucía Gandarias, Alicia G Gubieda, Ana García-Prieto, Mª Luisa Fdez-Gubieda

Magnetic nanoparticles (MNPs) represent a class of small particles typically with diameters ranging from 1 to 100 nanometers. These nanoparticles are composed of magnetic materials such as iron, cobalt, nickel, or their alloys. The nanoscale size of MNPs gives them unique physicochemical (physical and chemical) properties not found in their bulk counterparts. Their versatile nature and unique magnetic behavior make them valuable in a wide range of scientific, medical, and technological fields. Over the past decade, there has been a significant surge in MNP-based applications spanning biomedical uses, environmental remediation, data storage, energy storage, and catalysis. Given their magnetic nature and small size, MNPs can be manipulated and guided using external magnetic fields. This characteristic is harnessed in biomedical applications, where these nanoparticles can be directed to specific targets in the body for imaging, drug delivery, or hyperthermia treatment. Herein, this roadmap offers an overview of the current status, challenges, and advancements in various facets of MNPs. It covers magnetic properties, synthesis, functionalization, characterization, and biomedical applications such as sample enrichment, bioassays, imaging, hyperthermia, neuromodulation, tissue engineering, and drug/gene delivery. However, as MNPs are increasingly explored forin vivoapplications, concerns have emerged regarding their cytotoxicity, cellular uptake, and degradation, prompting attention from both researchers and clinicians. This roadmap aims to provide a comprehensive perspective on the evolving landscape of MNP research.

磁性纳米粒子(MNPs)是一类直径通常在 1 到 100 纳米之间的小颗粒。这些纳米颗粒由铁、钴、镍等磁性材料或它们的合金组成。MNPs 的纳米级尺寸赋予了它们独特的物理化学(物理和化学)特性,这是其块状对应物所不具备的。它们的多功能性和独特的磁性使其在广泛的科学、医学和技术领域具有重要价值。在过去十年中,基于 MNP 的应用大幅增加,涵盖生物医学用途、环境修复、数据存储、能量存储和催化等领域。鉴于其磁性和小尺寸,MNPs 可通过外部磁场进行操纵和引导。生物医学应用可利用这一特性,将这些纳米粒子导向体内的特定目标,进行成像、药物输送或热疗。本路线图概述了 MNPs 各方面的现状、挑战和进展。它涵盖了磁性能、合成、功能化、表征和生物医学应用,如样品富集、生物测定、成像、热疗、神经调节、组织工程和药物/基因递送。然而,随着 MNPs 在体内应用方面的探索日益增多,有关其细胞毒性、细胞吸收和降解的问题也随之出现,引起了研究人员和临床医生的关注。本路线图旨在提供有关 MNP 研究不断发展的全面视角。
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引用次数: 0
CRISPR-based strategies for sample-to-answer monkeypox detection: current status and emerging opportunities. 基于 CRISPR 的猴痘样本检测策略:现状与新机遇》。
IF 2.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-04 DOI: 10.1088/1361-6528/ad892b
Md Ahasan Ahamed, Anthony J Politza, Tianyi Liu, Muhammad Asad Ullah Khalid, Huanshu Zhang, Weihua Guan

The global health threat posed by the Monkeypox virus (Mpox) requires swift, simple, and accurate detection methods for effective management, emphasizing the growing necessity for decentralized point-of-care (POC) diagnostic solutions. The clustered regularly interspaced short palindromic repeats (CRISPR), initially known for its effective nucleic acid detection abilities, presents itself as an attractive diagnostic strategy. CRISPR offers exceptional sensitivity, single-base specificity, and programmability. Here, we reviewed the latest developments in CRISPR-based POC devices and testing strategies for Mpox detection. We explored the crucial role of genetic sequencing in designing crRNA for CRISPR reaction and understanding Mpox transmission and mutations. Additionally, we showed the integration of CRISPR-Cas12 strategy with pre-amplification and amplification-free methods. Our study also focused on the significant role of Cas12 proteins and the effectiveness of Cas12 coupled with recombinase polymerase amplification (RPA) for Mpox detection. We envision the future prospects and challenges, positioning CRISPR-Cas12-based POC devices as a frontrunner in the next generation of molecular biosensing technologies.

猴痘病毒(Mpox)对全球健康造成的威胁需要快速、简单和准确的检测方法来进行有效管理,这就强调了分散式护理点(POC)诊断解决方案的日益必要性。最初因其有效的核酸检测能力而闻名的簇状正则间隔短链录重复序列(CRISPR)是一种极具吸引力的诊断策略。CRISPR 具有极高的灵敏度、单碱基特异性和可编程性。在此,我们回顾了基于 CRISPR 的 POC 设备和 Mpox 检测策略的最新进展。我们探讨了基因测序在设计用于 CRISPR 反应的 crRNA 以及了解 Mpox 传播和突变方面的关键作用。此外,我们还展示了 CRISPR-Cas12 策略与预扩增和无扩增方法的整合。我们的研究还关注了 Cas12 蛋白的重要作用,以及 Cas12 与重组酶聚合酶反应(RPA)结合用于 Mpox 检测的有效性。我们展望了未来的前景和挑战,将基于 CRISPR-Cas12 的 POC 设备定位为下一代分子生物传感技术的领跑者。
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引用次数: 0
NiO/MnO2coated on carbon felt as an electrode material for supercapacitor applications. 碳毡上包覆的 NiO/MnO2 作为超级电容器应用的电极材料。
IF 2.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-04 DOI: 10.1088/1361-6528/ad87fa
Sadegh Azizi, Mohammad Bagher Askari, Seyed Mohammad Rozati, Mojtaba Masoumnezhad

Transition metal oxides have demonstrated excellent capability for charge storage when used in supercapacitor electrodes. This study undertook the hydrothermal synthesis of bimetallic nickel and manganese oxide (NiO/MnO2) on a carbon-felt (CF) substrate. NiO/MnO2/CF electrode was characterized and examined in a three-electrode system in a potassium hydroxide electrolyte. Cyclic voltammetry, electrochemical impedance spectroscopy, and galvanostatic charge-discharge analyses revealed Faradaic behavior during charge storage, a specific capacity of 1627 F g-1, and a stability of 96.8% after 5000 consecutive charge-discharge cycles. Subsequent investigations were conducted in a two-electrode system for constructing a symmetrical supercapacitor using the NiO/MnO2/CF electrode. The energy and power densities were determined as 43Wh kg-1and 559 W kg-1. Additionally, the stability of the constructed supercapacitor device was examined over 5000 consecutive cycles, verifying a 92% stability through charge-discharge cycles. Finally, the fabricated supercapacitor was utilized to power an LED lamp, successfully maintaining the illumination for 53 s.

过渡金属氧化物用于超级电容器电极时,已显示出卓越的电荷存储能力。本研究在碳毡(CF)基底上水热合成了双金属镍和锰氧化物(NiO/MnO2)。在氢氧化钾电解液中的三电极系统中,对 NiO/MnO2/CF 电极进行了表征和检验。循环伏安法、电化学阻抗光谱法和电流静态充放电分析表明,电极在充电存储期间具有法拉第行为,比容量为 1627 F/g,在连续充放电循环 5000 次后,稳定性达到 96.8%。随后在双电极系统中进行了研究,以利用 NiO/MnO2/CF 电极构建对称的超级电容器。能量密度和功率密度分别为 43 瓦时/千克和 559 瓦时/千克。此外,还对所构建的超级电容器装置进行了连续 5000 次循环的稳定性测试,验证了其在充放电循环中 92% 的稳定性。最后,利用所制造的超级电容器为 LED 灯供电,成功地维持了 53 秒的照明。
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引用次数: 0
In situRaman investigation to electrochemical synthesis of ammonia on Pd nanocrystals. 在钯纳米晶体上电化学合成氨的原位拉曼研究。
IF 2.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-04 DOI: 10.1088/1361-6528/ad8164
Xiaoxia Bai, Jingying Luo, Keming Wu, Congcong Sun, Haili Pang, Hui Zhang, Ajit Khosla

Nitrate and nitrite are widely present in industrial wastewater and domestic sewage, so electrocatalytic reduction of both nitrate and nitrite to ammonia synthesis is considered to be a sustainable development approach. Pd nanostructures have attracted much attention because of their high activity in catalyzing the nitrate electrochemical reduction reaction. Here we prepare Pd nanocube and octahedron for the electrochemical reduction of nitrate and nitrite. It is found that Pd octahedron shows slightly higher activity toward nitrate reduction than Pd nanocube, while for nitrite reduction, Pd octahedron shows much higher activity than Pd nanocube. The ammonia yield rate is more potential-dependent.In situRaman characterization further confirms the existence of adsorbed ammonia on the surface of nanocube and octahedron, indicating similar reduction pathways on (111)-facet octahedron and (100)-facet nanocube.

硝酸盐和亚硝酸盐广泛存在于工业废水和生活污水中,因此电催化还原硝酸盐和亚硝酸盐以合成氨被认为是一种可持续发展的方法。钯纳米结构因其在催化硝酸盐电化学还原反应中的高活性而备受关注。在此,我们制备了钯纳米立方体和八面体,用于硝酸盐和亚硝酸盐的电化学还原反应。研究发现,八面体钯在硝酸盐还原反应中的活性略高于纳米钯,而在亚硝酸盐还原反应中,八面体钯的活性远高于纳米钯。氨的生成率更多地取决于电位。原位拉曼表征进一步证实了纳米立方体和八面体表面吸附氨的存在,表明(111)-面八面体和(100)-面纳米立方体的还原途径相似。
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引用次数: 0
Application of NiS modified WS2/TiO2heterostructure in photocathodic protection. NiS 修饰的 WS2/TiO2 异质结构在光阴极保护中的应用。
IF 2.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-04 DOI: 10.1088/1361-6528/ad8b53
Hanbing Wu, Zhiming Bai, Hongmei Cheng, Zhengqing Zhou, Zhibo Zhang

Stainless steel, as a popular corrosion resistant material, is still vulnerable to pitting corrosion in the marine environment. Therefore, in order to ensure the safety of stainless steel in the marine environment, it is necessary to implement corresponding protective measures. Titanium dioxide (TiO2), as an N-type semiconductor with excellent photoelectric properties, is widely used in the field of cathodic protection. However, as a photogenerated cathodic corrosion protection material, TiO2has the disadvantages of low conductivity and high carrier recombination rate. Therefore, WS2and NIS were introduced in this paper to modify it. TiO2/WS2/NiS (TWN) composites with Type-Ⅱ heterojunction structure were prepared by hydrothermal method and titration method. The results reveal TWN5 showed the best photoelectrochemical (PEC) performance, and the photocurrent density was 69% higher than that of a pure TiO2photoanode, and the photochemical and photocathodic protection performance was significantly better than that of pure TiO2. Under simulated ocean conditions, the self-corrosion potential of 304ss combined with TW5 and TWN5 photoanodes is reduced to -0.64 V and -0.7 V, respectively. The main reason is that the contact surfaces of WS2and TiO2formed a Type II heterostructure, which accelerates the separation and diffusion processes of photoinduced carriers. In addition, the plasmon resonance effect of NiS improves the ability to absorb visible light, and the metallic-like feature of NiS also promotes charge separation.

通过水热法和滴定法制备了具有Ⅱ型异质结结构的 TiO2/WS2/NiS (TWN) 复合材料。结果表明,TWN5 的光电化学(PEC)性能最好,其光电流密度比未掺杂的 TiO2 光阳极高出 69%。在模拟海洋条件下,结合 TW5 和 TWN5 光阳极的 304ss 的自腐蚀电位分别降低到 -0.64 V 和 -0.7 V。主要原因是 WS2 和 TiO2 的接触面形成了 II 型异质结构,从而加速了光诱导载流子的分离和扩散过程。此外,NiS 的等离子体共振效应提高了吸收可见光的能力,NiS 的类金属特征也促进了电荷分离。
{"title":"Application of NiS modified WS<sub>2</sub>/TiO<sub>2</sub>heterostructure in photocathodic protection.","authors":"Hanbing Wu, Zhiming Bai, Hongmei Cheng, Zhengqing Zhou, Zhibo Zhang","doi":"10.1088/1361-6528/ad8b53","DOIUrl":"10.1088/1361-6528/ad8b53","url":null,"abstract":"<p><p>Stainless steel, as a popular corrosion resistant material, is still vulnerable to pitting corrosion in the marine environment. Therefore, in order to ensure the safety of stainless steel in the marine environment, it is necessary to implement corresponding protective measures. Titanium dioxide (TiO<sub>2</sub>), as an N-type semiconductor with excellent photoelectric properties, is widely used in the field of cathodic protection. However, as a photogenerated cathodic corrosion protection material, TiO<sub>2</sub>has the disadvantages of low conductivity and high carrier recombination rate. Therefore, WS<sub>2</sub>and NIS were introduced in this paper to modify it. TiO<sub>2</sub>/WS<sub>2</sub>/NiS (TWN) composites with Type-Ⅱ heterojunction structure were prepared by hydrothermal method and titration method. The results reveal TWN5 showed the best photoelectrochemical (PEC) performance, and the photocurrent density was 69% higher than that of a pure TiO<sub>2</sub>photoanode, and the photochemical and photocathodic protection performance was significantly better than that of pure TiO<sub>2</sub>. Under simulated ocean conditions, the self-corrosion potential of 304ss combined with TW5 and TWN5 photoanodes is reduced to -0.64 V and -0.7 V, respectively. The main reason is that the contact surfaces of WS<sub>2</sub>and TiO<sub>2</sub>formed a Type II heterostructure, which accelerates the separation and diffusion processes of photoinduced carriers. In addition, the plasmon resonance effect of NiS improves the ability to absorb visible light, and the metallic-like feature of NiS also promotes charge separation.</p>","PeriodicalId":19035,"journal":{"name":"Nanotechnology","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142504568","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Exploring nonlinear correlations among transition metal nanocluster properties using deep learning: a comparative analysis with LOO-CV method and cosine similarity. 利用深度学习探索过渡金属纳米簇特性之间的非线性相关性:与 LOO-CV 方法和余弦相似性的比较分析。
IF 2.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-04 DOI: 10.1088/1361-6528/ad892c
Zahra Nasiri Mahd, Alireza Kokabi, Maryam Fallahzadeh, Zohreh Naghibi

A novel approach is introduced for the rapid and accurate correlation analysis of nonlinear properties in Transition Metal (TM) clusters utilizing the Deep Leave-One-Out Cross-Validation technique. This investigation demonstrates that the Deep Neural Network (DNN)-based approach offers a more efficient predictive method for various properties of fourth-row TM nanoclusters compared to conventional Density Functional Theory methods, which are computationally intensive and time-consuming. The feature space, also known as descriptors, is established based on a broad spectrum of electronic and physical characteristics. Leveraging the similarities among these clusters, the DNN-based model is employed to explore the correlations among TM cluster properties. The proposed method, in conjunction with cosine similarity, achieves remarkable accuracy up to 10-9 for predicting total energy, lowest vibrational mode, binding energy, and HOMO-LUMO energy gap of TM2, TM3, and TM4nanoclusters. By analyzing correlation errors, the most closely coupled TM clusters are identified. Notably, Mn and Ni clusters exhibit the highest and lowest levels of energy coupling with other TMs, respectively. Generally, energy prediction for TM2, TM3, and TM4clusters exhibit similar trends, while an alternating behavior is observed for vibrational modes and binding energies. Furthermore, Ti, V, and Co demonstrate the highest binding energy correlations with TM2, TM3, and TM4sets, respectively. Regarding energy gap predictions, Ni exhibits the strongest correlation in the smallest TM2clusters, while Cr shows the highest dependence in TM3and TM4sets. Lastly, Zn displays the largest error in HOMO-LUMO energy gap across all sets, indicating distinctive independent energy gap characteristics.

本文介绍了一种新方法,利用深度离一交叉验证(LOO-CV)技术对过渡金属(TM)团簇的非线性特性进行快速、准确的相关分析。这项研究表明,与计算密集且耗时的传统密度泛函理论(DFT)方法相比,基于深度神经网络(DNN)的方法为第四行 TM 纳米簇的各种特性提供了更有效的预测方法。该方法结合余弦相似性,在预测 TM2、TM3 和 TM4 纳米簇的总能量、最低振动模式、结合能和 HOMO-LUMO 能隙方面取得了高达 10-9 的显著精度。通过分析相关误差,确定了耦合最紧密的 TM 团簇。值得注意的是,锰和镍簇与其他过渡金属的能量耦合水平分别最高和最低。一般来说,TM2、TM3 和 TM4 簇的能量预测呈现出相似的趋势,而振动模式和结合能则呈现出交替的行为。此外,钛、钒和钴分别与 TM2、TM3 和 TM4 簇表现出最高的结合能相关性。在能隙预测方面,镍与最小的 TM2 簇的相关性最强,而铬与 TM3 和 TM4 簇的相关性最高。最后,在所有集合中,锌的 HOMO-LUMO 能隙误差最大,表明其具有独特的独立能隙特征。
{"title":"Exploring nonlinear correlations among transition metal nanocluster properties using deep learning: a comparative analysis with LOO-CV method and cosine similarity.","authors":"Zahra Nasiri Mahd, Alireza Kokabi, Maryam Fallahzadeh, Zohreh Naghibi","doi":"10.1088/1361-6528/ad892c","DOIUrl":"10.1088/1361-6528/ad892c","url":null,"abstract":"<p><p>A novel approach is introduced for the rapid and accurate correlation analysis of nonlinear properties in Transition Metal (TM) clusters utilizing the Deep Leave-One-Out Cross-Validation technique. This investigation demonstrates that the Deep Neural Network (DNN)-based approach offers a more efficient predictive method for various properties of fourth-row TM nanoclusters compared to conventional Density Functional Theory methods, which are computationally intensive and time-consuming. The feature space, also known as descriptors, is established based on a broad spectrum of electronic and physical characteristics. Leveraging the similarities among these clusters, the DNN-based model is employed to explore the correlations among TM cluster properties. The proposed method, in conjunction with cosine similarity, achieves remarkable accuracy up to 10<sup>-</sup>9 for predicting total energy, lowest vibrational mode, binding energy, and HOMO-LUMO energy gap of TM<sub>2</sub>, TM<sub>3</sub>, and TM<sub>4</sub>nanoclusters. By analyzing correlation errors, the most closely coupled TM clusters are identified. Notably, Mn and Ni clusters exhibit the highest and lowest levels of energy coupling with other TMs, respectively. Generally, energy prediction for TM<sub>2</sub>, TM<sub>3</sub>, and TM<sub>4</sub>clusters exhibit similar trends, while an alternating behavior is observed for vibrational modes and binding energies. Furthermore, Ti, V, and Co demonstrate the highest binding energy correlations with TM<sub>2</sub>, TM<sub>3</sub>, and TM<sub>4</sub>sets, respectively. Regarding energy gap predictions, Ni exhibits the strongest correlation in the smallest TM<sub>2</sub>clusters, while Cr shows the highest dependence in TM<sub>3</sub>and TM<sub>4</sub>sets. Lastly, Zn displays the largest error in HOMO-LUMO energy gap across all sets, indicating distinctive independent energy gap characteristics.</p>","PeriodicalId":19035,"journal":{"name":"Nanotechnology","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142470510","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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