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Effect of alignment of h-BN platelets in LDPE disks on the thermal conductivity: Microstructure and modeling 低密度聚乙烯(LDPE)盘中h-BN排列对导热性的影响:微观结构和模型
IF 6.2 3区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-18 DOI: 10.1016/j.flatc.2025.100989
Abdelwahab Boukheit , Christian Garnier , Amèvi Tongne , France Chabert , Belkacem Otazaghine , Aurélie Taguet
In recent years, hexagonal boron nitride (h-BN) has gained significant attention due to its high thermal conductivity and low electrical conductivity, making it an attractive option for effective heat dissipation in electronic devices. This article specifically explores the impact of unidirectional alignment of h-BN platelets on the thermal conductivity of a low-density polyethylene matrix composite (LDPE/h-BN). The composite materials were fabricated by layering thin films, and various parameters, such as platelet size and film thickness, were systematically investigated. Additionally, dynamic mechanical behavior analysis (DMA) was conducted to assess the influence of incorporating h-BN particles on the dynamic mechanical properties of the composites. The study also involved modeling to enhance our understanding of the correlation between particle orientation and thermal conductivity. Regarding the difference between both h-BN and the use of different dies to elaborate the films, in-plane TC are relatively different because the orientation of the platelets in the final disk is highly influenced by both parameters. This alignment led to a remarkably high thermal conductivity value of 4.25 W/(m·K) with 50 wt% of h-BN 003. The study underscored the critical roles played by particle size and film thickness in achieving optimal thermal conductivity. Notably, this study stands out by avoiding the use of solvents during the composite development process, which sets it apart from approaches generally developed.
近年来,六方氮化硼(h-BN)因其高导热性和低导电性而备受关注,成为电子器件中有效散热的一种有吸引力的选择。本文专门探讨了h-BN片的单向排列对低密度聚乙烯基复合材料(LDPE/h-BN)导热性的影响。采用薄膜分层法制备了复合材料,并系统地考察了膜层尺寸、膜层厚度等参数。此外,还进行了动态力学行为分析(DMA),以评估加入h-BN颗粒对复合材料动态力学性能的影响。该研究还涉及建模,以增强我们对颗粒取向和导热性之间关系的理解。关于h-BN的不同和使用不同的模具来制作薄膜,平面内TC是相对不同的,因为最终磁盘中血小板的方向受到这两个参数的高度影响。当h-BN 003质量分数为50%时,这种排列导致了4.25 W/(m·K)的高导热系数。该研究强调了颗粒尺寸和薄膜厚度在实现最佳导热性方面所起的关键作用。值得注意的是,该研究在复合材料开发过程中避免了溶剂的使用,这使其与一般开发的方法不同。
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引用次数: 0
Multivariate optimization and characterization of graphene oxide via design of experiments and chemometric analysis 通过实验设计和化学计量学分析,对氧化石墨烯进行多元优化和表征
IF 6.2 3区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-13 DOI: 10.1016/j.flatc.2025.100988
Andrea Rossi , Elena Corrao , Eugenio Alladio , Damjana Drobne , Vasile-Dan Hodoroaba , Kerstin Jurkschat , Veno Kononenko , Loay Akmal Madbouly , Paul Mrkwitschka , Nakhli Yasamin , Sara Novak , Jörg Radnik , Špela Saje , Rosangela Santalucia , Fabrizio Sordello , Francesco Pellegrino
Controlling the structure and properties of graphene oxide (GO) remains a challenge due to the poor reproducibility of conventional synthetic protocols and limited understanding of parameter-property relationships. In this study, we present an integrated analytical framework that combines Design of Experiments (DoE) with chemometric modelling to systematically assess the effects of eight synthesis variables on GO's physicochemical and functional features. A Plackett–Burman experimental design enabled efficient screening of synthesis conditions, while comprehensive characterization (spanning UV–Vis spectroscopy, XPS, SEM–EDX, TEM–EDX, and XRD) was coupled with multivariate tools (Principal Component Analysis and Multiple Linear Regression) to identify statistically significant correlations between synthetic inputs and material responses. Notably, we demonstrate that UV–Vis spectra can serve as a robust proxy for oxidation state, offering a rapid and accessible alternative to surface-sensitive methods. The approach yields a predictive analytical toolkit for guiding GO synthesis and highlights a generalizable strategy for the rational design of flat nanomaterials. This work supports reproducible, resource-efficient material development aligned with Safe and Sustainable by Design (SSbD) principles.
由于传统合成方案的可重复性差,以及对参数-性质关系的理解有限,控制氧化石墨烯(GO)的结构和性质仍然是一个挑战。在这项研究中,我们提出了一个综合分析框架,将实验设计(DoE)与化学计量学模型相结合,系统地评估了8个合成变量对氧化石墨烯理化和功能特征的影响。Plackett-Burman实验设计能够有效筛选合成条件,同时综合表征(包括UV-Vis光谱、XPS、SEM-EDX、TEM-EDX和XRD)与多元工具(主成分分析和多元线性回归)相结合,以确定合成投入与材料响应之间的统计学显著相关性。值得注意的是,我们证明了UV-Vis光谱可以作为氧化状态的可靠代理,提供了一种快速且易于获取的替代表面敏感方法。该方法为指导氧化石墨烯的合成提供了预测分析工具包,并为平面纳米材料的合理设计提供了可推广的策略。这项工作支持可重复的、资源高效的材料开发,符合安全和可持续设计(SSbD)原则。
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引用次数: 0
Advanced p-n heterojunction of CuO and NaNbO3 incorporated in mesoporous silica: A nanohybrid platform for metronidazole sensing in multiple matrices 介孔二氧化硅中CuO和NaNbO3的先进p-n异质结:在多基质中检测甲硝唑的纳米杂化平台
IF 6.2 3区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-13 DOI: 10.1016/j.flatc.2025.100987
Munaf Mohammedbasha , Saravana Pandi Sivaji , Shen-Ming Chen , Santhiyagu Sahayaraj Rex Shanlee , A. Irudaya Jothi , Chandini Ragumoorthy
Ensuring food safety through rapid and sensitive detection of chemical contaminants remains a critical challenge in modern food monitoring. In this study, we report the development of an innovative hybrid nanocomposite comprising a copper oxide‑sodium niobate (CNN) p-n heterojunction inconporated within mesoporous silica (MCM-41), synthesized via a facile ultrasonication-assisted method. This advanced material was specifically engineered for the electrochemical detection of metronidazole (MNZ), a veterinary drug and antimicrobial agent frequently used in food-producing animals and commonly monitored due to its potential health risks. Comprehensive physicochemical characterizations confirmed the successful integration of the CNN heterojunction into the silica matrix, with well-defined interfaces enabling efficient charge separation and enhanced electron transfer kinetics. Electrochemical evaluations revealed the CNN/MCM-41 sensor's outstanding analytical performance, achieving a wide linear detection range (0.14–680.0 μM) and an ultralow detection limit (0.042 μM) for MNZ. Importantly, the sensor demonstrated excellent practical applicability in real food matrices, with recovery values ranging from 88.4 % to 99.2 % in complex samples such as egg, milk, and honey, alongside environmental validation in river water. These findings highlight the strong potential of the CNN/MCM-41 sensor as a reliable, cost-effective, and rapid screening platform for trace-level monitoring of antimicrobial residues in food, aligning well with current food safety regulatory needs and emerging technological trends.
通过快速、灵敏地检测化学污染物来确保食品安全仍然是现代食品监测中的一个关键挑战。在这项研究中,我们报告了一种创新的混合纳米复合材料的开发,该复合材料包括氧化铜-铌酸钠(CNN) p-n异质结结合在介孔二氧化硅(MCM-41)中,通过简单的超声辅助方法合成。这种先进的材料是专门为甲硝唑(MNZ)的电化学检测而设计的,甲硝唑是一种兽药和抗菌剂,经常用于生产食品的动物,由于其潜在的健康风险而经常受到监测。综合的物理化学表征证实了CNN异质结成功集成到二氧化硅基体中,具有良好定义的界面,可以实现有效的电荷分离和增强的电子传递动力学。电化学评价表明,CNN/MCM-41传感器具有优异的分析性能,对MNZ具有宽的线性检测范围(0.14-680.0 μM)和超低的检测限(0.042 μM)。重要的是,该传感器在实际食品基质中表现出出色的实用性,在鸡蛋、牛奶和蜂蜜等复杂样品中的回收率从88.4%到99.2%不等,同时在河水中也进行了环境验证。这些发现凸显了CNN/MCM-41传感器作为一种可靠、经济、快速的食品中抗菌素残留监测平台的巨大潜力,与当前食品安全监管需求和新兴技术趋势相吻合。
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引用次数: 0
Probe ultrasonication assisted synthesis of 2D tryptophan-tungsten metal organic nanosheets through ion-molecule chelation reaction (IMCR) with enhanced fluorescence for dual optical sensing of epinephrine 探针超声辅助离子-分子螯合反应(IMCR)合成二维色氨酸-钨金属有机纳米片,增强荧光对肾上腺素的双光学传感
IF 6.2 3区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-09 DOI: 10.1016/j.flatc.2025.100984
Yan-Chun Wang , Maheshika Kumarihamy , Hui-Fen Wu
Human neuroendocrine disorders are increasing in prevalence, and epinephrine (EP) serves as an important biomarker for their diagnosis and monitoring. In this study, 2D Trp–W nanosheets were synthesized through a 2D ion–molecule chelation reaction (2D-IMCR) and applied as a dual optical sensing platform for EP detection. The coordination between W and Trp shifted the intrinsic UV fluorescence of tryptophan to a cyan colored visible emission with a significantly higher intensity. The nanosheets exhibited high sensitivity in both fluorometric and colorimetric modes, achieving limits of detection of 0.466 μM and 0.686 μM, respectively, with R2 values of 0.976 and 0.982. These findings demonstrate that the 2D Trp–W nanosheets are an efficient and versatile material for visible-range, dual-mode sensing of epinephrine.
人类神经内分泌疾病的患病率越来越高,肾上腺素(EP)是诊断和监测神经内分泌疾病的重要生物标志物。本研究通过二维离子-分子螯合反应(2D- imcr)合成了二维Trp-W纳米片,并将其应用于EP检测的双光学传感平台。W和色氨酸之间的配位使色氨酸的固有紫外荧光转变为明显更高强度的青色可见光。该纳米片在荧光和比色两种模式下均具有较高的灵敏度,检出限分别为0.466 μM和0.686 μM, R2值分别为0.976和0.982。这些发现表明,二维Trp-W纳米片是一种高效、通用的材料,可用于肾上腺素的可见范围、双模式传感。
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引用次数: 0
Designing two-dimensional borophene from icosahedral B12 superatoms 用二十面体B12超原子设计二维硼罗芬
IF 6.2 3区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-05 DOI: 10.1016/j.flatc.2025.100985
Zhen-Gang Cao , Xing-Yu Wang , Jun-Hui Yuan , Hao Wang , Gen-Ping Wu , Zhi-Hong Liu , Jiafu Wang
Using superatoms as fundamental building blocks to construct novel two-dimensional (2D) materials is undoubtedly a highly promising strategy. In this work, we selected the regular dodecahedral-structured B12 as the basic structural unit and successfully designed and constructed two novel 2D borophenes based on first-principles calculations, named m-B24 and o-B24, respectively. These novel 2D borophenes exhibit remarkable kinetic stability and excellent high-temperature resistance. Both m-B24 and o-B24 are narrow-bandgap indirect semiconductors (1.296 eV and 0.568 eV). Carrier mobility calculations revealed that m-B24 possess outstanding electron and hole mobility (∼1770 cm2V−1 s−1), while the electron mobility of o-B24 can even up to 4.18 × 104 cm2V−1 s−1. Additionally, alkali metals Li/Na/K exhibit low ionic migration barriers on the surfaces of m-B24 and o-B24. These findings not only expand the research scope of two-dimensional borophene but also unveil the immense potential of m-B24 and o-B24 in the field of low-dimensional materials, providing crucial theoretical foundations and practical references for future research and applications.
使用超原子作为构建新型二维(2D)材料的基本构件无疑是一种非常有前途的策略。在这项工作中,我们选择正十二面体结构的B12作为基本结构单元,基于第一性原理计算成功设计并构建了两个新的二维硼罗芬,分别命名为m-B24和o-B24。这些新型的二维硼苯具有显著的动力学稳定性和优异的耐高温性能。m-B24和o-B24均为窄带隙间接半导体(1.296 eV和0.568 eV)。载流子迁移率计算表明,m-B24具有优异的电子和空穴迁移率(~ 1770 cm2V−1 s−1),而o-B24的电子迁移率甚至可以达到4.18 × 104 cm2V−1 s−1。此外,碱金属Li/Na/K在m-B24和o-B24表面表现出较低的离子迁移垒。这些发现不仅扩大了二维硼罗芬的研究范围,而且揭示了m-B24和o-B24在低维材料领域的巨大潜力,为未来的研究和应用提供了重要的理论基础和实践参考。
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引用次数: 0
Low energy N+ ion beam induced effect on structural and morphological properties of Ti3C2 MXene nanosheet towards enhanced hydrogen gas sensing applications 低能N+离子束诱导对ti3c2mxene纳米片结构和形态性能的影响,以增强氢气传感应用
IF 6.2 3区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-04 DOI: 10.1016/j.flatc.2025.100986
Nutan Sharma , Deepak Kumar , Arjun Kumawat , Indra Sulania , Raj Kumar , Satyapal Nehra
MXene is a youngest member of two-dimensional (2D) materials community having controlled structure, unique composition and highly chemical active surface functionality. The layered structure of Mxene possesses high surface area, high porosity, high metallic order conductivity, flexibility, which offers them as a suitable and potential material for detection of environmental gases and analytes. In the present study, Ti₃C₂ MXene nanosheets were synthesized by selectively etching the Al layers from Ti₃AlC₂ MAX phases using hydrofluoric acid (HF) under prolonged stirring. The chemiresistive type sensor configuration was prepared, where synthesized Ti3C2 nanosheets were used as active layer to detect the hydrogen (H2) gas at room temperature. The prepared samples were irradiated by 10 keV N+ ion at three different flounces of 1×1015, 5× 1015 and 1× 1016 ions cm−2 using indigenously developed low energy ion beam table top accelerator. The comparative study have been done to analyse the impact of ion irradiation on skelton, surface changes, and H2 gas sensing of Ti3C2 MXene nanosheets after and before irradiation. It was observed that after irradiation, the sensor exhibited a higher and faster response, with the response magnitude increasing linearly with ion fluence. The maximum response value reached 2.1 for the sensor irradiated at ion fluence of 1×1016 ions cm−2, compared to a value of 1.37 for the pristine Ti3C2 MXene sensor. After irradiation the sensor show a faster response and recovery in comparison to that pristine MXene thin film sensor and optimized response and recovery time performance were found 98 s and 109 s, respectively for the sample irradiated at higher ion fulence (1×1016 ion cm−2). The findings demonstrate that the ion irradiation has a significant effect on the structural and morphological properties of MXene nanosheets, which in turn enhances their gas sensing performance and with increasing ion fluence, the sensor demonstrates good short as well as long term stability, exhibiting a consistent response pattern and faster response as well as recovery in comparison to pristine Ti3C2 MXene sensor. X-ray Diffraction (XRD) and Scanning Electron Microscopy (SEM) were employed to investigate the surface morphology and microstructural properties of the fabricated MXene samples.
MXene是二维(2D)材料界最年轻的成员,具有可控的结构、独特的组成和高度化学活性的表面功能。Mxene的层状结构具有高表面积、高孔隙率、高金属序电导率、柔韧性等特点,是一种适合和潜在的环境气体和分析物检测材料。在本研究中,采用氢氟酸(HF)在长时间搅拌下选择性蚀刻Ti₃AlC₂MAX相的Al层,合成了Ti₃C₂MXene纳米片。采用合成的Ti3C2纳米片作为活性层,制备了化学阻式传感器结构,在室温下检测氢气。利用国产低能离子束台式加速器,在1×1015、5× 1015和1× 1016离子cm - 2的三种不同的边度下,以10 keV N+离子照射制备的样品。对比研究了离子辐照前后对ti3c2mxene纳米片骨架、表面变化和H2气敏的影响。结果表明,辐照后传感器的响应速度更快,响应幅度随离子辐照量的增加呈线性增加。当离子影响为1×1016离子cm−2时,传感器的最大响应值为2.1,而原始Ti3C2 MXene传感器的最大响应值为1.37。与原始MXene薄膜传感器相比,辐照后传感器的响应和恢复速度更快,对于高离子浓度(1×1016离子cm−2)辐照样品,优化后的响应和恢复时间分别为98 s和109 s。研究结果表明,离子辐照对MXene纳米片的结构和形态特性有显著影响,从而增强了MXene纳米片的气体传感性能;随着离子辐照量的增加,MXene传感器具有良好的短期和长期稳定性,与原始Ti3C2 MXene传感器相比,具有一致的响应模式,更快的响应和恢复速度。采用x射线衍射(XRD)和扫描电子显微镜(SEM)对制备的MXene样品的表面形貌和微观结构性能进行了研究。
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引用次数: 0
Tunable electronic, optical and thermoelectric properties of stable quasi-fractal graphene/h-BN in-plane heterostructures 稳定的准分形石墨烯/h-BN平面异质结构的可调电子、光学和热电性质
IF 6.2 3区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-02 DOI: 10.1016/j.flatc.2025.100977
R.T. Sibatov , D.A. Timkaeva
We study quasi-fractal in-plane heterostructures combining graphene and hexagonal boron nitride (h-BN) triangles with zigzag edges. Unlike previous fractal designs based on porous graphene or carbon nitride monolayers, the proposed heterostructures are dynamically stable, as confirmed by the absence of imaginary modes in their phonon spectra and their stability in molecular dynamics simulations. Using first-principles calculations, we compute the band structures, frequency-dependent optical conductivity, and absorption spectra for three characteristic generations, revealing generation-dependent quantum transport phenomena. Our study compares four configurations, differentiated by their interfacial bonding (C-N vs. C-B) and by which component (graphene or h-BN) maintains a fixed domain size through successive generations. The hierarchical geometry of quasi-fractal monolayers governs their electronic and optical properties, inducing band flattening, and generation-dependent spectral shifts. The quasi-fractal Gr/h-BN heterostructures maintain metallic conductivity across increasing generations, contrasting with typical fractal localization behavior. This anomalous conduction arises from interface-driven charge transfer at Gr/h-BN boundaries, where unequal B/N stoichiometry creates conducting channels that override both h-BN insulation and fractal geometry constraints. These specific transport pathways enable the observed high thermoelectric efficiency (ZT>0.4) in these systems.
本文研究了石墨烯与六方氮化硼(h-BN)三角形相结合的准分形面内异质结构。与之前基于多孔石墨烯或氮化碳单层的分形设计不同,本文提出的异质结构具有动态稳定性,其声子谱中没有假想模式,并且在分子动力学模拟中具有稳定性。利用第一性原理计算,我们计算了三个特征代的能带结构、频率相关的光导率和吸收光谱,揭示了代相关的量子输运现象。我们的研究比较了四种结构,通过它们的界面键(C-N与C-B)以及哪种成分(石墨烯或h-BN)在连续几代中保持固定的结构域大小来区分。准分形单层的分层几何结构决定了它们的电子和光学性质,诱导波段平坦化和谱移。准分形Gr/h-BN异质结构与典型的分形局部化行为形成鲜明对比。这种异常传导是由Gr/h-BN边界上界面驱动的电荷转移引起的,其中不相等的B/N化学量产生了导电通道,覆盖了h-BN绝缘和分形几何约束。这些特定的输运途径使得在这些系统中观察到的高热电效率(ZT>0.4)。
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引用次数: 0
First-principles study on the gas sensing properties of Cu clusters (Cun, n = 1,2,3,4) modified Janus MoSeTe for lithium ion thermal runaway gas Cu簇(Cun, n = 1,2,3,4)修饰Janus MoSeTe对锂离子热失控气体气敏性质的第一性原理研究
IF 6.2 3区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-12-01 DOI: 10.1016/j.flatc.2025.100974
Hongyan Ma , Chaowen Xue , Zhongzhou Dong
Lithium-ion battery thermal runaway will seriously endanger both property safety and human life. In order to identify mishaps, We investigated the gas sensitivity of Janus MoSeTe to the gas produced during lithium-ion thermal runaway, and chose low-cost Cu to replace other precious metals, aiming to balance performance with the feasibility of practical application. The Cu cluster-modified MoSeTe monolayer film and its sensing properties for C2H4, CH4 and CO were simulated by first-principles, and its electronic properties and sensing properties were studied. The results show that the introduction of Cu clusters improves the gas adsorption effect, especially the adsorption effect of Cu3-MoSeTe. When the temperature rises to 498 K, the gas molecules can be desorbed from the surface of the material in a very short time. Finally, the effect of strain strength on the adsorption energy of Cu3 structure under strain engineering is studied. The strain of different strength has little effect on the adsorption energy and will not affect the performance of gas sensing. Cu3 modified MoSeTe is considered to be a perfect material for constructing ultra-high sensitivity nanosensors due to its excellent gas sensitivity, surface selectivity and strain selectivity.
锂离子电池热失控将严重危及人身安全和财产安全。为了识别事故,我们研究了Janus MoSeTe对锂离子热失控过程中产生的气体的气敏性,并选择了低成本的Cu来替代其他贵金属,以平衡性能和实际应用的可行性。利用第一性原理模拟了Cu簇修饰MoSeTe单层膜及其对C2H4、CH4和CO的传感性能,研究了其电子性能和传感性能。结果表明,Cu簇的引入提高了气体吸附效果,特别是Cu3-MoSeTe的吸附效果。当温度上升到498 K时,气体分子可以在很短的时间内从材料表面解吸。最后,研究了应变工程下应变强度对Cu3结构吸附能的影响。不同强度的应变对吸附能影响不大,不会影响气敏性能。Cu3修饰MoSeTe具有优异的气敏性、表面选择性和应变选择性,被认为是构建超高灵敏度纳米传感器的理想材料。
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引用次数: 0
Mechanistic insights into green diesel production via CuNi LDH@Al Isopropoxide-catalyzed palm oil deoxygenation: A study using in-situ XAS and DFT 通过CuNi生产绿色柴油的机理研究LDH@Al异丙醇催化棕榈油脱氧:原位XAS和DFT研究
IF 6.2 3区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-11-24 DOI: 10.1016/j.flatc.2025.100973
Naeemah A. Ibrahim , Thaer Abdull-Aali Jwaid , Laith K. Obeas , G. Abdulkareem-Alsultan , N. Asikin-Mijan , Salma Samidin , N. Asma-Samsudin , Maadh Fawzi Nassar , H.V. Lee , Yun Hin Taufiq-Yap , Dai-Viet N. Vo , Kiman Silas
The catalysts that were prepared by combining Cu and Ni into the LDH structure had a higher concentration of both Cu and Ni than the catalysts with lower concentrations of Cu and Ni. Because they have more available surface area, this increases the amount of surface area available for chemical reactions. In addition, based on the catalyst's density of acid and base sites (both of which are important for the deoxygenation of oils), Cu(1%)Ni(6%)LDH@Al was determined to be the most effective catalyst. It has a very large density of acid sites (3.701 mmol/g) and a relatively small density of base sites (0.332 mmol/g). As such, it was able to achieve a hydrocarbon yield of 77.72 %, and an n-C17 yield of 92.55 %. In addition, the authors demonstrated through in-situ XAS measurements made during the course of a reaction, that there were significant changes to the coordination geometry of both Cu and Ni. Specifically, the authors found that the presence of Cu increased the structural integrity of the Ni-containing component of the catalyst. Additionally, DFT studies were conducted to evaluate the likelihood of the simultaneous occurrence of hydrogenation/dehydrogenation processes occurring on the catalyst surface. Through these studies, the authors found that hydroxyl groups on the catalyst surface, generated by the reduction of nickel, facilitate the formation of oxygen vacancies and promote the occurrence of both decarboxylation (DCO2) and decarbonylation (DCO) pathways. The ability of the NiCu hetero-structure to undergo simultaneous hydrogenation/dehydrogenation processes indicates its potential for the creation of green diesel without the need for an external hydrogen source.
将Cu和Ni结合到LDH结构中制备的催化剂的Cu和Ni浓度均高于低浓度Cu和Ni的催化剂。因为它们有更大的可用表面积,这就增加了化学反应的可用表面积。此外,根据催化剂的酸碱位密度(两者对油的脱氧都很重要),确定Cu(1%)Ni(6%)LDH@Al是最有效的催化剂。它具有非常大的酸位点密度(3.701 mmol/g)和相对较小的碱基位点密度(0.332 mmol/g)。因此,它能够实现77.72%的烃收率和92.55%的n-C17收率。此外,作者通过在反应过程中进行的原位XAS测量证明,Cu和Ni的配位几何都发生了重大变化。具体来说,作者发现Cu的存在增加了催化剂中含ni组分的结构完整性。此外,还进行了DFT研究,以评估催化剂表面同时发生加氢/脱氢过程的可能性。通过这些研究,作者发现镍还原在催化剂表面产生的羟基有利于氧空位的形成,促进脱羧(DCO2)和脱羰基(DCO)两种途径的发生。NiCu异质结构同时进行加氢/脱氢过程的能力表明,它有可能在不需要外部氢源的情况下制造绿色柴油。
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引用次数: 0
Electrocatalytic and Li-ion storage performance of binder-free Co(MnFeNiCuZn)P/copper foam electrodes 无粘结剂Co(MnFeNiCuZn)P/铜泡沫电极的电催化和锂离子存储性能
IF 6.2 3区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2025-11-01 DOI: 10.1016/j.flatc.2025.100975
M.H. Sepahdar , S.M. Masoudpanah , B. Aslibeiki , T. Sarkar
Electrocatalysts and lithium-ion batteries (LIBs) have emerged as leading solutions for renewable energy conversion and storage. Layered multiple hydroxides (LMHs), commonly used as 2D precursors in the synthesis of transition metal phosphides (TMPs) because of their high electrical conductivity, have garnered considerable attention for their potential in various charge storage devices. This is due to their exceptional electrochemical characteristics and cost-effectiveness. A binder-free CoM LMH (M = Mn, Fe, Ni, Cu, Zn) electrode was synthesized on copper foam (CF) substrates using a one-step hydrothermal method and subsequently phosphidated via chemical vapor deposition (CVD). The CoMP/CF electrode showed the lowest overpotentials of 210 mV for the hydrogen evolution reaction (HER) and 355 mV for the oxygen evolution reaction (OER) at a current density of 10 mA cm−2. Additionally, the CoM LMH/CF electrode was tested in a simulated seawater electrolyte, exhibiting low overpotentials of 265 mV for HER and 428 mV for OER at a current density of 10 mA cm−2. The CoMP/CF electrode also showcased a high capacity of 4028 mAh g−1 at 0.05 A g−1, maintaining 81 % capacity retention and a coulombic efficiency of 99.8 % after 1860 cycles.
电催化剂和锂离子电池(LIBs)已成为可再生能源转换和存储的主要解决方案。层状多氢氧化物(LMHs)由于其高导电性,通常被用作合成过渡金属磷化物(TMPs)的二维前体,在各种电荷存储器件中具有很大的潜力,引起了人们的广泛关注。这是由于它们卓越的电化学特性和成本效益。采用一步水热法在泡沫铜(CF)衬底上合成了无粘结剂的CoM LMH (M = Mn, Fe, Ni, Cu, Zn)电极,并通过化学气相沉积(CVD)进行了磷化处理。CoMP/CF电极在电流密度为10 mA cm−2时,析氢反应(HER)的过电位最低为210 mV,析氧反应(OER)的过电位最低为355 mV。此外,CoM LMH/CF电极在模拟海水电解质中进行了测试,在电流密度为10 mA cm - 2时,HER和OER的过电位分别为265 mV和428 mV。CoMP/CF电极在0.05 a g−1下也显示出4028 mAh g−1的高容量,在1860次循环后保持81%的容量保留率和99.8%的库仑效率。
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