IF 6.2 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2026-01-22 DOI: 10.1016/j.flatc.2026.100999

Manase Auta , Isaac Alhamdu Baba , Muibat Diekola Yahya , Ambali Saka Abdulkareem , Yahaya Ahmed Iyaka , Moses Aderemi Olutoye , Aliyu Abdallahi Abdurahim , Kehinde Shola Obayomi

This systematic review critically examines the performance and usability of graphene-based materials (graphene, graphene oxide, reduced graphene oxide, and their composites) in groundwater cleanups. A systematic search for peer-reviewed articles published between 2010 and June 2025 from prominent scientific databases using specific search terms and criteria uncovered a representative set of experimental literature from the existing body of research relevant to groundwater pollutants. The results of the reviewed articles show a removal capacity of 50 to >600 mg/g for heavy metals and 20 to 450 mg/g for organic pollutants adopting a removal efficiency of more than 85 to 99% for graphene-based materials. Adsorption is a function of electrostatic forces, π-π interactions, surface complexation, and redox reactions that can be dominated by material properties such as the amount of oxygen functional groups, defect sites, porosity, and inter-layer distance, as well as hydrogeochemical parameters like pH, ionic strength, competing ions, and natural organic matter. Functionalized and hybrid graphene composites that include metal oxides or magnetic domains exhibit consistently enhanced performance characteristics over purified versions with regard to selectivity, reusability, and treatment ability in the subsurface. Although a series of promising experiments have been conducted on subsurface application technology, some knowledge gaps emerge regarding scalability and environmental susceptibility.

本系统综述严格审查了石墨烯基材料（石墨烯、氧化石墨烯、还原氧化石墨烯及其复合材料）在地下水净化中的性能和可用性。通过使用特定的搜索词和标准，系统地搜索了2010年至2025年6月期间在著名科学数据库中发表的同行评议文章，发现了一组与地下水污染物相关的现有研究机构的代表性实验文献。综述文章的结果表明，石墨烯基材料对重金属的去除率为50至600 mg/g，对有机污染物的去除率为20至450 mg/g，去除率超过85至99%。吸附是静电作用力、π-π相互作用、表面络合和氧化还原反应的函数，这些反应可以由材料性质（如氧官能团的数量、缺陷位置、孔隙度和层间距离）以及水文地球化学参数（如pH、离子强度、竞争离子和天然有机物）主导。包含金属氧化物或磁畴的功能化和杂化石墨烯复合材料在选择性、可重用性和地下处理能力方面，始终比纯化版本表现出更高的性能特征。尽管在地下应用技术方面进行了一系列有前景的实验，但在可扩展性和环境敏感性方面出现了一些知识空白。

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引用次数: 0

Unveiling the effects of heteroatom (Cl, S, N) doping on chronoamperometrically synthesized graphene oxides and their interaction with glyme-based electrolytes in sodium-ion batteries 揭示了杂原子（Cl， S， N）掺杂对钠离子电池中计时电流合成的石墨烯氧化物及其与烯基电解质的相互作用的影响

IF 6.2 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2026-01-21 DOI: 10.1016/j.flatc.2026.100998

MohammedMustafa Almarzoge , Metin Gencten , Gamzenur Özsin

Na-ion batteries (SIBs) are promising energy storage devices, with graphene derivatives emerging as new anode materials. Chronoamperometry enables precise, mild synthesis of high-quality graphene oxide. Here, chlorine-, sulfur-, and nitrogen-doped graphene oxides (ClGO, SGO, NGO) are fabricated via a simple, straightforward, cost-effective, and ambient-condition method that does not require an inert atmosphere chronoamperometric method and tested as SIB anodes in an ether-based electrolyte. The utilization of diglyme as an electrolyte solvent improved the overall capacity and cycle life of DGO anodes, as diglyme is considered a co-intercalating electrolyte that contributes to the storage of Na⁺. Morphological analyses reveal that all powders exhibit a two-dimensional structure with uniformly dispersed dopant atoms. The single DGO electrodes show initial discharge capacities of ∼415, 733, and 952 mAh g⁻¹ at 0.1C for ClGO, SGO, and NGO, respectively. Electrochemical tests demonstrate that ClGO, SGO, and NGO electrodes deliver reversible capacities of ∼78, 199, and 240 mAh g⁻¹ after 500 cycles at 2C (200 mA g⁻¹). After 100 cycles at 5C (1000 mA g⁻¹), they retain ∼90, 96, and 78 mAh g⁻¹, showing high stability. At 10C, reversible capacities of ∼125, 210, and 260 mAh g⁻¹ are sustained after 50 cycles. All DGO samples exhibit a mixed charge storage mechanism, primarily governed by capacitive control, with a minor contribution from diffusion-controlled processes, signifying rapid charge transfer and effective ion storage characteristics. These results highlight a simple chronoamperometric route to produce DGO anodes with excellent stability and capacity, providing a promising pathway for large-scale SIBs applications.

随着石墨烯衍生物作为新型负极材料的出现，钠离子电池（SIBs）是一种很有前途的储能器件。计时安培法能够精确、温和地合成高质量的氧化石墨烯。在这里，氯、硫和氮掺杂的石墨烯氧化物（ClGO、SGO、NGO）通过一种简单、直接、经济、环境条件的方法制备，不需要惰性气氛计时电流法，并在醚基电解质中作为SIB阳极进行测试。双lyme作为电解质溶剂的使用提高了DGO阳极的总体容量和循环寿命，因为双lyme被认为是一种有助于Na+存储的共插层电解质。形貌分析表明，所有粉末均呈二维结构，掺杂原子均匀分散。ClGO、SGO和NGO的单DGO电极在0.1C下的初始放电容量分别为~ 415、733和952 mAh g−1。电化学测试表明，在2C （200 mA g - 1）下循环500次后，ClGO、SGO和NGO电极的可逆容量分别为~ 78、199和240 mAh g - 1。在5C （1000 mA g - 1）下循环100次后，它们保持约90、96和78 mAh g - 1，表现出很高的稳定性。在10C下，50次循环后，可逆容量为~ 125、210和260 mAh g−1。所有DGO样品都表现出混合电荷存储机制，主要受电容控制，扩散控制过程的贡献较小，表明快速电荷转移和有效的离子存储特性。这些结果强调了一种简单的计时电流法生产具有优异稳定性和容量的DGO阳极的方法，为大规模sib应用提供了一条有前途的途径。

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引用次数: 0

Carbazole-Triazine based D − A molecule of organic microcrystals for crystallization-induced emission enhancement 基于卡巴唑-三嗪的有机微晶体D−A分子的结晶诱导发射增强

IF 6.2 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2026-01-01 DOI: 10.1016/j.flatc.2026.100996

Kuande Wang , Huan Gao , Yuxu Huangfu , Haoran Li , Yuge Zhu , Qianyi Li , Jingrui Zhang , Quanyou Feng , Shasha Wang , Linghai Xie

Donor-acceptor (D-A) molecules can mitigate the decline in solid-state luminescence efficiency caused by aggregation-caused quenching to some extent through intramolecular or intermolecular charge transfer interactions. To further unlock the potential of D-A systems in solid-state luminescence and advance the development of high-performance organic luminescent molecules, crystallization-induced emission enhancement as an efficient strategy was carried out to elucidate the relationship between aggregate state and luminescence efficiency. We employed 9-(4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl)-9H-carbazole (Cz-TRZ) as the carbazole-triazine based D-A molecule and prepared the one-dimensional microcrystals. The photoluminescence quantum yield of Cz-TRZ increased from 21% in the amorphous film to 47% in the crystalline film, representing a 123% enhancement. The long-range ordered and rigid lattice suppresses intramolecular rotation/vibration, reducing non-radiative decay. Stacking dominated by weak interactions avoids strong π–π stacking, inhibiting exciton quenching. Precise control of packing modes in the aggregated state can serve as an optional strategy to achieve highly efficient solid-state luminescence, highlighting its central role in unlocking the luminescent potential of D-A molecules.

供体-受体（D-A）分子可以通过分子内或分子间的电荷转移相互作用在一定程度上缓解聚集猝灭引起的固态发光效率下降。为了进一步挖掘D-A体系在固态发光领域的潜力，推动高性能有机发光分子的发展，我们将结晶诱导发光增强作为一种有效的策略来阐明聚集体态与发光效率之间的关系。我们采用9-（4-（4,6-二苯基-1,3,5-三嗪-2-基）苯基）- 9h -咔唑（Cz-TRZ）作为咔唑-三嗪基D-A分子，制备了一维微晶体。Cz-TRZ的光致发光量子产率从非晶膜中的21%提高到结晶膜中的47%，提高了123%。远程有序和刚性晶格抑制分子内旋转/振动，减少非辐射衰变。弱相互作用主导的层积避免了强π -π层积，抑制了激子猝灭。在聚集状态下精确控制填充模式可以作为实现高效固态发光的可选策略，突出其在释放D-A分子发光潜力方面的核心作用。

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引用次数: 0

Multiscale computational framework for lithium intercalation behavior and performance optimization of MS2 anodes in lithium-ion batteries 锂离子电池中MS2阳极锂嵌入行为和性能优化的多尺度计算框架

IF 6.2 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2026-01-01 DOI: 10.1016/j.flatc.2026.100992

Ru-song Li , Ling-jun Zheng , Jia-huan Zhang , Yu-song He , Zheng Xie , Jin-tao Wang , Fei Wang

This study presents a multiscale computational framework to investigate the lithium intercalation behavior and performance optimization of MS₂ (M = Mo, W, V) anode materials in lithium-ion batteries. By integrating quantum mechanical insights with multiphysics simulations, we analyze the concentration polarization, solid electrolyte interphase (SEI) layer dynamics, anode particle size effects, solid-phase lithium diffusion, and electrolyte salt concentration impacts. The results suggest that concentration gradients significantly affect the battery voltage and energy throughput, while the SEI layer growth contributes to the irreversible lithium loss and internal resistance increase. The particle size primarily influences the rate capability and energy density, with an optimal balance required. The solid-phase lithium diffusion coefficient impacts both the rate capability and parasitic reactions. Additionally, the electrolyte salt concentration affects the concentration polarization and SEI growth dynamics. This work provides insights into performance optimization strategies for MS₂ anode materials, paving the way for an advanced lithium-ion battery design.

本研究提出了一个多尺度计算框架来研究锂离子电池中MS2 （M = Mo， W， V）负极材料的锂嵌入行为和性能优化。通过将量子力学的见解与多物理场模拟相结合，我们分析了浓度极化、固体电解质间相（SEI）层动力学、阳极粒度效应、固相锂扩散和电解质盐浓度的影响。结果表明，浓度梯度显著影响电池电压和能量吞吐量，而SEI层的生长导致不可逆锂损失和内阻增加。颗粒大小主要影响速率能力和能量密度，需要一个最佳的平衡。固相锂扩散系数对反应速率和寄生反应均有影响。此外，电解质盐浓度影响浓度极化和SEI生长动态。这项工作为MS2负极材料的性能优化策略提供了见解，为先进的锂离子电池设计铺平了道路。

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引用次数: 0

Plasmonic nanoisland films for bacterial theranostics: A comprehensive study of silver and gold nanoislands for surface-enhanced Raman scattering detection and photothermal therapy 等离子体纳米岛膜用于细菌治疗：银和金纳米岛用于表面增强拉曼散射检测和光热治疗的综合研究

IF 6.2 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2026-01-01 DOI: 10.1016/j.flatc.2026.100993

Sadang Husain , Pei-Wei Weng , Yong-Yin Yang , Chandrasekaran Sneka , Tsung-Rong Kuo

The emergence of antimicrobial resistance (AMR) is driving the need for innovative theranostic platforms combining bacterial detection and therapy. In this study, we focused on synthesizing and characterizing plasmonic silver nanoisland films (AgNIFs) and gold nanoisland films (AuNIFs) fabricated on glass substrates using a seed-mediated growth method. Scanning electron microscopy (SEM), atomic force microscopy, and energy-dispersive x-ray spectroscopy confirmed the distinct nanoisland structures and elemental compositions of the AgNIFs and AuNIFs. Ultraviolet-visible spectra revealed maximal plasmonic absorption peaks at 558 nm for AgNIFs and 624 nm for AuNIFs. Surface-enhanced Raman scattering (SERS) detection enabled ultra-sensitive bacterial detection. The photothermal conversion efficiencies of AgNIFs and AuNIFs were respectively calculated to be 63.43% and 58.57%, based on their heat transfer time constants and maximum steady-state temperatures under light irradiation. Under AM1.5 simulated solar light irradiation, photothermal therapies of AgNIFs and AuNIFs resulted in the effective eradication of Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus). The antibacterial properties of AgNIFs and AuNIFs against E. coli and S. aureus, as confirmed by SEM images, demonstrated bacterial damage caused by photothermal therapy under light irradiation. The integration of SERS detection with plasmonic photothermal activity provides a synergistic strategy for bacterial theranostics, enhancing both diagnostic sensitivity and therapeutic effectiveness. This study highlights the potential of AgNIFs and AuNIFs as versatile platforms for advancing innovative antibacterial diagnostic technologies and therapies.

抗菌素耐药性（AMR）的出现推动了对结合细菌检测和治疗的创新治疗平台的需求。在这项研究中，我们重点研究了用种子介导生长的方法在玻璃衬底上制备等离子体银纳米岛膜（AgNIFs）和金纳米岛膜（AuNIFs）的合成和表征。扫描电子显微镜（SEM）、原子力显微镜和能量色散x射线光谱学证实了agnif和unifs不同的纳米岛结构和元素组成。紫外可见光谱显示agnif和unifs的最大等离子体吸收峰分别在558 nm和624 nm处。表面增强拉曼散射（SERS）检测实现了超灵敏的细菌检测。根据agnif和unifs在光照射下的传热时间常数和最大稳态温度，计算出它们的光热转换效率分别为63.43%和58.57%。在AM1.5模拟太阳光照下，对AgNIFs和AuNIFs进行光热治疗可有效根除大肠杆菌（E. coli）和金黄色葡萄球菌（S. aureus）。SEM图像证实了agnif和aunif对大肠杆菌和金黄色葡萄球菌的抑菌性能，证明了光热治疗在光辐射下引起的细菌损伤。SERS检测与等离子体光热活性的结合为细菌治疗提供了一种协同策略，提高了诊断敏感性和治疗效果。这项研究强调了agnif和unifs作为推进创新抗菌诊断技术和治疗的多功能平台的潜力。

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引用次数: 0

Borophene layers embedded in a carbon matrix via a modified polymerisation strategy 硼罗芬层嵌入碳基体通过改进的聚合策略

IF 6.2 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2026-01-01 DOI: 10.1016/j.flatc.2026.100994

Sonnur Kurtuluş , Jerzy Pawel Lukaszewicz , Piotr Kamedulski

Preserving borophene's intrinsic 2D structure within bulk hosts remains difficult due to oxidation, restacking, and structural collapse. Here, we introduce a scalable surfactant-assisted polymerisation route that embeds few-layer borophene-derived lamellar boron domains within a porous carbon matrix while maintaining their sheet-like character. High-resolution TEM and elemental mapping confirm the uniform distribution of sheet-like boron domains. Nitrogen sorption analysis further reveals a hierarchical micro/mesoporous structure with a BET surface area of 728 m² g⁻¹. By comparison, the borophene-free reference shows a markedly lower accessible porosity, indicating that borophene incorporation plays a key role in enhancing and reorganising the accessible surface area. The composite was electrochemically evaluated towards both the hydrogen evolution reaction (HER) and the oxygen reduction reaction (ORR). In acidic media, the material exhibits HER activity with an overpotential of 374 mV at 10 mA cm⁻² and a Tafel slope of 125 mV dec⁻¹. Overall, this work establishes, to the best of our knowledge, an experimentally validated strategy for integrating borophene-derived lamellar boron domains as functional, surface-active components within carbon-based electrocatalytic systems.

由于氧化、再堆积和结构坍塌，在大块基质中保存硼罗芬的固有二维结构仍然很困难。在这里，我们引入了一种可扩展的表面活性剂辅助聚合路线，该路线在多孔碳基体中嵌入了几层硼苯衍生的层状硼畴，同时保持了它们的片状特性。高分辨率透射电镜和元素映射证实了片状硼畴的均匀分布。氮吸附分析进一步揭示了一种分层微/介孔结构，BET表面积为728 m2 g−1。相比之下，不含硼罗芬的参考材料显示出明显较低的可达孔隙度，这表明硼罗芬的加入在增强和重组可达表面积方面起着关键作用。对复合材料进行析氢反应（HER）和氧还原反应（ORR）的电化学评价。在酸性介质中，材料表现出HER活性，在10 mA cm−2时过电位为374 mV， Tafel斜率为125 mV dec−1。总的来说，据我们所知，这项工作建立了一种实验验证的策略，可以将硼烯衍生的层状硼畴作为碳基电催化系统中功能性的表面活性成分。

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引用次数: 0

3D-printed LATP/PVDF-HFP composite solid electrolytes for high-performance solid-state lithium metal batteries 用于高性能固态锂金属电池的3d打印LATP/PVDF-HFP复合固体电解质

IF 6.2 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2026-01-01 DOI: 10.1016/j.flatc.2025.100990

Qixin Gai , Bin Wang , Junwei Ma , Yitong Song , Chuansheng Wang , Li Li , Hongtao Gao

The ionic transport mechanism of polymers can be adjusted by inorganic ceramic solid electrolytes through the suppression of polymer crystallization, the enhancement of chain segmental motion, and the expansion of the free-phase domain. The synthesis of organic/inorganic composite solid electrolytes, which integrate the benefits of both types of materials, has emerged as a significant area of research interest. Here, we describe the use of laser curing and molding techniques to fabricate PVDF-HFP-based customizable flexible composite solid electrolytes. The incorporation of Li_1.3Al_0.3Ti_1.7(PO₄)₃ (LATP) as a filler was found to enhance both the electrochemical and mechanical properties of the composite electrolytes. The resulting 3D print composite solid electrolytes (3DPCSE) exhibited noteworthy ionic conductivity, reaching 2.99 × 10⁻⁴ S cm⁻¹ at 30 °C, as well as a Li-ion migration number of 0.57 at room temperature. The 3DPCSE membrane demonstrated superior electrochemical performance when LiFePO₄ was employed as the cathode material. Notably, it exhibited excellent cycling stability, delivering 127 mAh g⁻¹ at a rate of 1.0C after 1000 cycles. Additionally, the membrane demonstrated impressive rate capabilities, with capacities of 151 mA h g⁻¹ at 0.1C, 126.7 mA h g⁻¹ at 1.0C, and 108.5 mA h g⁻¹ at 2.0C, underlining its potential for applications in high-performance solid-state Li-ion metal batteries.

无机陶瓷固体电解质可以通过抑制聚合物结晶、增强链段运动和扩大自由相域来调节聚合物的离子传递机制。有机/无机复合固体电解质的合成，集成了两种材料的优点，已经成为一个重要的研究兴趣领域。在这里，我们描述了使用激光固化和成型技术来制造基于pvdf - hfp的可定制柔性复合固体电解质。发现Li1.3Al0.3Ti1.7(PO4)3 （LATP）作为填料可以提高复合电解质的电化学性能和力学性能。3D打印复合固体电解质（3DPCSE）表现出显著的离子电导率，在30℃下达到2.99 × 10−4 S cm−1，室温下锂离子迁移数为0.57。以LiFePO4为正极材料制备的3DPCSE膜具有优异的电化学性能。值得注意的是，它表现出优异的循环稳定性，在1.0C的速率下，1000次循环后可提供127 mAh g−1。此外，该膜在0.1C时的容量为151 mA h g−1，在1.0C时的容量为126.7 mA h g−1，在2.0C时的容量为108.5 mA h g−1，显示了其在高性能固态锂离子金属电池中的应用潜力。

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引用次数: 0

Integration of 2D pnictides with III-V semiconductors via pnictogen scavenging 二维肽与III-V半导体通过pnicogen清除的整合

IF 6.2 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2026-01-01 DOI: 10.1016/j.flatc.2026.100991

Dmitry V. Averyanov , Ivan S. Sokolov , Alexander N. Taldenkov , Oleg A. Kondratev , Alexander N. Vinichenko , Ivan S. Vasil'evskii , Elena N. Abramova , Alexander A. Trofimov , Oleg E. Parfenov , Andrey M. Tokmachev , Vyacheslav G. Storchak

The application range of III-V semiconductors, critical materials of electronics, can be extended by their coupling with other functional materials. In particular, 2D magnets offer new insights into magnetism and boost the development of ultra-compact spintronics. However, growth of epitaxial films directly on III-V semiconductors is challenging; practical synthetic routes are in demand. Here, we develop an approach to synthesize epitaxial films of magnetic pnictides on III-V semiconductors via pnictogen scavenging from the substrate. The power of the approach is demonstrated by epitaxy of magnetic films for spintronic applications, GdAs on GaAs and GdSb on InSb. The study reveals a strong evolution of the magnetic and transport properties with the film thickness. Remarkably, the antiferromagnetic state of the bulk transforms into a 2D ferromagnetic state in ultrathin films. The present study provides a platform for integration of various functional materials with III-V semiconductors.

III-V级半导体是电子学的关键材料，通过与其他功能材料的耦合，可以扩大其应用范围。特别是，二维磁体提供了对磁学的新见解，并促进了超紧凑自旋电子学的发展。然而，直接在III-V半导体上生长外延薄膜是具有挑战性的；需要实用的合成路线。在这里，我们开发了一种通过从衬底上清除pnicogen来合成III-V半导体上磁nictides外延膜的方法。自旋电子应用的磁膜外延，GaAs上的GdAs和InSb上的GdSb证明了这种方法的力量。研究表明，薄膜的磁性和输运性质随薄膜厚度的变化而变化。值得注意的是，块体的反铁磁状态在超薄膜中转变为二维铁磁状态。本研究为各种功能材料与III-V半导体的集成提供了一个平台。

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引用次数: 0

Titanium carbide MXene-supported gold nanoparticles and exfoliated graphite nanoplatelets: A multifunctional platform for electrochemical sensing 碳化钛mxene支持的金纳米颗粒和脱落石墨纳米片：电化学传感的多功能平台

IF 6.2 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2026-01-01 DOI: 10.1016/j.flatc.2026.100997

Nathalia Nardi , Luan Gabriel Baumgarten , Guinther Schlösser Schmitz , Juliana Priscila Dreyer , Edson Roberto Santana , João Paulo Winiarski , Almir Spinelli , Iolanda Cruz Vieira

A novel ternary nanocomposite was rationally engineered by integrating the polar functional groups and support from titanium carbide MXene (Ti₃C₂T_x), the high surface area of gold nanoparticles (AuNPs), and the electrical conductivity of exfoliated graphite nanoplatelets (xGnP). Ti₃C₂T_x acted simultaneously as a reducing and stabilizing agent for the in-situ synthesis of AuNPs, yielding AuNPs-Ti₃C₂T_x hybrids that promoted homogeneous dispersion of xGnP. The resulting xGnP-AuNPs-Ti₃C₂T_x nanocomposite exhibited an enlarged electroactive surface area and enhanced electron transfer. Characterization techniques such as UV–Vis and XPS spectroscopies, TEM and XRD confirmed its successful assembly and elucidated the chemical interactions among the materials. When applied to modify a glassy carbon electrode, the composite enabled highly sensitive vanillin detection over the range of 0.1–8.5 μmol L⁻¹ with a detection limit of 0.029 μmol L⁻¹. The advanced proposed sensor was validated in a vanilla-flavored ice cream sample, demonstrating analytical reliability and underscoring the potential of MXene-based nanocomposites as versatile platforms for electrochemical sensing.

通过整合极性官能团和碳化钛MXene （Ti3C2Tx）、金纳米颗粒（AuNPs）的高表面积和脱落石墨纳米薄片（xGnP）的导电性，合理设计了一种新型三元纳米复合材料。Ti3C2Tx同时作为原位合成AuNPs的还原剂和稳定剂，生成了促进xGnP均匀分散的AuNPs-Ti3C2Tx杂化体。得到的xGnP-AuNPs-Ti3C2Tx纳米复合材料具有较大的电活性表面积和增强的电子转移。紫外可见光谱、XPS光谱、TEM和XRD等表征技术证实了其成功组装，并阐明了材料之间的化学相互作用。当修饰玻碳电极时，该复合材料可以在0.1 ~ 8.5 μmol L−1范围内检测到高灵敏度的香兰素，检测限为0.029 μmol L−1。这种先进的传感器在香草味冰淇淋样品中得到了验证，证明了分析的可靠性，并强调了mxene纳米复合材料作为电化学传感通用平台的潜力。

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引用次数: 0

Molecular layering and CO₂ selectivity in graphene-supported natural deep eutectic solvent films: An in-silico investigation 石墨烯负载的天然深共晶溶剂膜的分子分层和CO₂选择性：硅研究

IF 6.2 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2026-01-01 DOI: 10.1016/j.flatc.2026.100995

Sara Rozas , Nuria Aguilar , Pedro A. Marcos , Alfredo Bol , Santiago Aparicio

A multiscale computational study was conducted to investigate graphene-supported thin films composed of a natural deep eutectic solvent (NADES) formed by menthol and decanoic acid (MENTH:DA), with a focus on applications in sustainable CO₂ capture. Density functional theory (DFT) and molecular dynamics (MD) simulations were employed to elucidate interfacial structuring, molecular interactions, and gas adsorption behavior. DFT results indicated a strong interaction between decanoic acid and the graphene surface (−35.88 kJ/mol), characterized by a parallel orientation that maximizes van der Waals interactions. In contrast, menthol displayed weaker adsorption energies (−5.15 kJ/mol) and a predominantly perpendicular orientation. MD simulations revealed the formation of distinct adsorption layers, with decanoic acid enriched in the first layer and menthol in the second, while the NADES hydrogen-bonding network remained largely intact. CO₂ exhibited preferential adsorption over flue gas components (N₂, H₂O, O₂), with substantial accumulation in both the first and second interfacial layers. Approximately 50% of the CO₂ content from flue gas mixtures was retained within the structured region. Adsorption performance was found to be largely independent of temperature (303−323K) and NADES film thickness (20–50 Å). These results provide fundamental insight into NADES–graphene interactions and highlight the potential of type V, naturally derived deep eutectic solvents as selective and environmentally benign materials for CO₂ separation technologies.

采用多尺度计算研究了由薄荷醇和癸酸（MENTH:DA）形成的天然深度共晶溶剂（NADES）组成的石墨烯负载薄膜，重点研究了其在可持续二氧化碳捕集中的应用。采用密度泛函理论（DFT）和分子动力学（MD）模拟来阐明界面结构、分子相互作用和气体吸附行为。DFT结果表明，癸酸与石墨烯表面之间存在强烈的相互作用（- 35.88 kJ/mol），其特征是平行取向最大化了范德华相互作用。相比之下，薄荷醇的吸附能较弱（- 5.15 kJ/mol），且以垂直取向为主。MD模拟显示形成了不同的吸附层，第一层富集癸酸，第二层富集薄荷醇，而NADES的氢键网络基本保持完整。CO₂对烟气组分（N₂，H₂O, O₂）表现出优先吸附，在第一和第二界面层都有大量积累。烟气混合物中约50%的CO₂含量保留在结构区域内。吸附性能在很大程度上与温度（303−323K）和NADES膜厚度（20-50 Å）无关。这些结果为nades -石墨烯相互作用提供了基本的见解，并突出了V型，自然衍生的深度共晶溶剂作为CO₂分离技术的选择性和环保材料的潜力。

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