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Electrostatic potential-tuned d-band center for enhanced oxygen evolution of NiFe-based catalysts 静电电位调谐d波段中心对nife基催化剂析氧性能的影响
IF 6.7 3区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-18 DOI: 10.1039/d6nr00128a
Chunyang Zhang, Mingyue Du, Saiya Liu, Wenjia Gu, Yitao Si, Xiaojing Ma, Maochang Liu
NiFe-based materials are promising, non-precious alternatives to noble metal catalysts for the oxygen evolution reaction. However, their tendency for dynamic surface reconstruction and high oxygen evolution reaction barriers, which arise from challenges in modulating electronic structures, present significant obstacles. Here, using first-principles calculations, we investigate how surface ion modification tunes the electronic structure, particularly by modulating surface electrostatic potential and thereby shifting the d-band center of NiFe alloys to enhance oxygen evolution reaction performance. We reveal that a high d-band center initially drives strong O/OH adsorption and reconstruction, while subsequent O/OH coverage inversely optimizes intermediate adsorption via non-monotonic d-band center shifts caused by competing electron depletion and electrostatic potential renormalization effects. This electronic modulation mechanism is universally validated across diverse ionic systems, confirming the high sensitivity of d-band centers to localized surface atomic configurations. This work elucidates the electronic mechanism of ion modification for precise OER activity control through d-band engineering, establishing a theoretical framework for designing highperformance non-precious metal catalysts.
在析氧反应中,镍铁基材料是贵金属催化剂的有前途的非贵重替代品。然而,由于调制电子结构的挑战,它们倾向于动态表面重构和高析氧反应势垒,这给它们带来了重大障碍。在这里,使用第一性原理计算,我们研究了表面离子修饰如何调整电子结构,特别是通过调制表面静电势,从而改变NiFe合金的d波段中心,以提高析氧反应性能。我们发现,高d带中心最初驱动强O/OH吸附和重建,而随后的O/OH覆盖通过竞争电子耗尽和静电势重整效应引起的非单调d带中心位移反向优化中间吸附。这种电子调制机制在不同的离子体系中得到普遍验证,证实了d波段中心对局部表面原子构型的高灵敏度。本研究阐明了离子修饰的电子机制,通过d波段工程精确控制OER活性,为设计高性能非贵金属催化剂建立了理论框架。
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引用次数: 0
Recent Advancement of Carbon Quantum Dots and Polymer Composites: Emerging Applications and Future Perspectives 碳量子点和聚合物复合材料的最新进展:新兴应用和未来展望
IF 6.7 3区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-17 DOI: 10.1039/d6nr00020g
Mrigendra Dubey, Bishnupada Sahu, Vaishali Yadav
This review provides a concise summary of the growing interest in carbon quantum dots (CQDs)-polymer composites, highlighting their synergistic properties and emphasising emerging applications & recent advancements. The combination of nanoscale CQDs inside the polymer matrix creates a unique array of properties, including tunable photoluminescence, biocompatibility, electrical properties, etc. Owing to tunable properties and advancements in the CQD-polymer composite field attracts the attention of many researchers and scientists to explore further. In this report, the efforts have been streamlined and directed to collate various sustainable synthesis methodologies of CQDs, and techniques to impregnate the CQDs inside a polymer matrix. Also, it has been summarised that conventional and emerging applications exploring enormous possibilities to generate applications across critical fields such as sensing, energy conversion, energy storage, biomedical field, environmental remediation and many more. The discussion also emphasises current challenges and outlines future research directions for these promising material combinations.
本文简要总结了人们对碳量子点-聚合物复合材料日益增长的兴趣,强调了它们的协同特性,并强调了新兴应用和最新进展。聚合物基体内纳米级CQDs的组合创造了一系列独特的性能,包括可调的光致发光、生物相容性、电学性能等。由于cqd -聚合物复合材料的可调特性和进展,引起了许多研究人员和科学家的进一步探索。在本报告中,工作已被简化和定向整理各种可持续的合成方法的CQDs,和技术浸渍CQDs在聚合物基质。此外,还总结了传统和新兴应用探索了在传感、能量转换、能量存储、生物医学领域、环境修复等关键领域产生应用的巨大可能性。讨论还强调了当前的挑战,并概述了这些有前途的材料组合的未来研究方向。
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引用次数: 0
Highly efficient charge inversion in dense periodic nanoporous framework membranes 密集周期纳米孔框架膜的高效电荷反转
IF 6.7 3区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-17 DOI: 10.1039/d6nr00034g
Yan Wang, Shixian Xin, Keyi Yang, yunyang wang, Han Xie, Fuhao Yao, Linghao Liu, Jinlei Yang, Yaping Feng
Charge inversion (overscreening), a counterintuitive electrokinetic phenomenon, provides a pivotal pathway for manipulating ion selectivity in nanofluidic systems. Here, we show that this effect can be realized in a covalent organic framework (COF) membrane modulated solely by monovalent cations, enabling a reversible switch from cation to anion selectivity. Our findings indicate that the inversion behavior stems from a notably high saturated ion adsorption capacity that may be facilitated by synergistic pore-pore interactions at ultrahigh pore density, along with nanoconfined steric hindrance within the COF pores.
电荷反转(过筛)是一种反直觉的电动力学现象,为操纵纳米流体系统中的离子选择性提供了关键途径。在这里,我们证明了这种效应可以在仅由一价阳离子调节的共价有机框架(COF)膜中实现,从而实现从阳离子到阴离子选择性的可逆切换。我们的研究结果表明,反转行为源于超高孔隙密度下的协同孔-孔相互作用以及COF孔内的纳米限制位阻,这可能促进了饱和离子的高吸附能力。
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引用次数: 0
Unveiling the Critical Role of Strain-Induced Local Structure Changes in Co-N4 Single-Atom Catalysts for Enhanced Oxygen Reduction and Evolution Reactions 揭示应变诱导的Co-N4单原子催化剂局部结构变化在增强氧还原和进化反应中的关键作用
IF 6.7 3区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-17 DOI: 10.1039/d5nr04959h
Yewon Yang, Soyun Lee, Joonhee Kang
The rational design of cost-effective bifunctional catalysts for the oxygen reduction and oxygen evolution reactions remains a key bottleneck in advancing sustainable energy technologies.Using comprehensive density functional theory (DFT) calculations, we systematically elucidate how strain-induced structural perturbations govern the intrinsic activity of singleatom catalysts (SACs). Our results reveal that although the local coordination environment (e.g., pyridinic N vs. pyrrolic N) plays a primary role in determining activity, maximal bifunctional performance is achieved through precise control of metal-nitrogen ligand distances via applied directional strain. Free-energy landscape analysis identifies the formation of the OOH * intermediate as the common rate-determining step for both oxygen reduction and evolution, yielding an exceptionally low theoretical overpotential under optimal strain. Electronic-structure decomposition further shows that the strain-induced shift of the metal dorbital center fine-tunes the adsorption of oxygen intermediates relative to the Fermi level. This work establishes a quantitative, atomistic correlation linking strain, electronic structure, and catalytic turnover, providing a powerful strain-based descriptor for the rational design of nonprecious-metal electrocatalysts.
合理设计低成本的双功能催化剂用于氧还原和析氧反应仍然是推进可持续能源技术的关键瓶颈。利用综合密度泛函理论(DFT)计算,我们系统地阐明了应变诱导的结构扰动如何控制单原子催化剂(SACs)的本征活性。我们的研究结果表明,虽然局部配位环境(如吡啶N与吡啶N)在决定活性中起主要作用,但通过施加定向应变精确控制金属-氮配体距离可以实现最大的双功能性能。自由能分析表明,OOH *中间体的形成是氧还原和进化的共同速率决定步骤,在最佳应变下产生极低的理论过电位。电子结构分解进一步表明,金属轨道中心的应变引起的位移相对于费米能级微调了氧中间体的吸附。本研究建立了应变、电子结构和催化周转率之间定量的原子相关性,为非贵金属电催化剂的合理设计提供了强有力的基于应变的描述符。
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引用次数: 0
Correction: Mechanism of RGD-conjugated nanodevice binding to its target protein integrin αVβ3 by atomistic molecular dynamics and machine learning 修正:rgd -共轭纳米器件结合靶蛋白整合素αVβ3的原子分子动力学和机器学习机制
IF 6.7 3区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-17 DOI: 10.1039/d6nr90037b
Giulia Frigerio, Edoardo Donadoni, Paulo Siani, Jacopo Vertemara, Stefano Motta, Laura Bonati, Luca De Gioia, Cristiana Di Valentin
Correction for ‘Mechanism of RGD-conjugated nanodevice binding to its target protein integrin αVβ3 by atomistic molecular dynamics and machine learning’ by Giulia Frigerio et al., Nanoscale, 2024, 16, 4063–4081, https://doi.org/10.1039/D3NR05123D.
修正Giulia friigerio等人的“rgd -共轭纳米器件与靶蛋白整合素αVβ3结合的原子分子动力学和机器学习机制”,纳米尺度,2024,16,4063-4081,https://doi.org/10.1039/D3NR05123D。
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引用次数: 0
Synergistic Ruthenium Single-Atom and Nanoparticles in Nickel as Cooperative Catalysts for the Alkaline Hydrogen Evolution Reaction 镍中钌单原子和纳米粒子协同催化碱性析氢反应
IF 6.7 3区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-17 DOI: 10.1039/d6nr00391e
Gaelle Khalil, Marie-Sophie Dias-Fernandes, Sumi Bawari, Linghui Li, Chiddharth Muthuraj, Florent Ducrozet, Minkyoung Kwak, Miguel Comesana-Hermo, Andrea Zitolo, Stephan N. Steinmann, Shannon Boettcher, Cédric Tard, Benedikt Lassalle-Kaiser, Marion Giraud, Jennifer Peron
Efficient hydrogen evolution reaction (HER) catalysts that reduce the use of noble metals and can be synthesized on a large scale are essential for advancing Anion Exchange Membrane Water Electrolyzers (AEMWE) toward commercialization. Herein, we present a composite catalyst where Ru nanoparticles coexist with Ru single-atom alloys (SAA) dispersed within Ni nanoparticles (Ru-SAA/Ni) creating a highly active HER electrocatalyst. Using a one-pot and scalable synthesis method, we can adjust the material composition from SAA (with ≤0.4 at.% Ru) to composite structures. Comprehensive characterization using XPS, XAS, and TEM confirms Ru-SAA formation at low Ru content and composite structures at higher content. Electrochemical evaluations conducted in a three-electrode setup reveal that Ru-SAA/Ni composites achieve HER performances on par with Pt/C. Computational insights suggest that the water dissociation is significantly faster at the Ru/Ni interface compared to extended surfaces. These active sites are also thermodynamically at least as active, thus avoiding excessive accumulation of reaction intermediates (H*, OH*). All these results highlight the synergistic interaction between Ru SAAs and Ru nanoparticles and their potential for large-scale applications with minimal use of precious metals. Finally, the materials are processed and tested into AEMWE and allow reaching 1.85 V at 0.5 A cm-2 with a total noble metal loading of only 0.1 mg cm-2.
高效、可大规模合成的析氢反应催化剂是推进阴离子交换膜水电解槽(AEMWE)走向商业化的关键。在此,我们提出了一种复合催化剂,其中Ru纳米颗粒与分散在Ni纳米颗粒(Ru-SAA/Ni)中的Ru单原子合金(SAA)共存,从而产生了高活性的HER电催化剂。采用一锅可扩展的合成方法,我们可以从SAA(≤0.4 at)调整材料成分。% Ru)到复合结构。利用XPS、XAS和TEM进行综合表征,证实Ru含量低时形成Ru- saa,含量高时形成复合结构。在三电极装置中进行的电化学评估表明,Ru-SAA/Ni复合材料的HER性能与Pt/C相当。计算结果表明,与延伸表面相比,Ru/Ni界面上的水解离明显更快。这些活性位点在热力学上至少具有同样的活性,从而避免了反应中间体(H*, OH*)的过度积累。所有这些结果都突出了Ru SAAs和Ru纳米颗粒之间的协同相互作用,以及它们在最少使用贵金属的情况下大规模应用的潜力。最后,将材料加工并测试成AEMWE,并允许在0.5 A cm-2时达到1.85 V,总贵金属负载仅为0.1 mg cm-2。
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引用次数: 0
Surface and Interface Functionalization of Graphene and Beyond: Strategies for Targeted Applications 石墨烯的表面和界面功能化及其以后:目标应用的策略
IF 6.7 3区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-17 DOI: 10.1039/d6nr00009f
Sharmi Ganguly, Joydip Sengupta, Chaudhery Mustansar Hussain
Surface and Interface Functionalization of Graphene and Beyond: Strategies for Targeted Applications Abstract Graphene’s exceptional electrical, mechanical, and interfacial properties can be systematically tuned through chemical functionalization, enabling its integration into advanced technological systems. The structure, electrical behaviour, and surface chemistry of graphene are all altered by covalent, non-covalent, and hybrid functionalization techniques, which are all rigorously examined in this review. Non-covalent interactions maintain π-conjugation and allow reversible, selective interfaces, while covalent alterations provide stable, high-density functional groups but decrease carrier mobility through lattice disruption. These benefits are combined in hybrid techniques, which enhance stability, charge transfer, and conductivity retention. Performance improvements in sensors, energy storage, catalysis, environmental remediation, and biomedical platforms are demonstrated by application-focused study; functionalized graphene provides increased sensitivity, larger capacitances, greater catalytic turnover, and biocompatible drug delivery. Scalability, chemical accuracy, stability, and sustainability are important obstacles. Green chemistry, and hierarchical hybrid architectures are examples of emerging ideas that have the potential to spur innovation. Structure-property design guidelines for upcoming functionalized graphene materials are provided in this review.
摘要石墨烯独特的电学、力学和界面特性可以通过化学功能化进行系统调整,从而使其集成到先进的技术系统中。石墨烯的结构、电学行为和表面化学都被共价、非共价和杂化功能化技术所改变,这些技术在本综述中都进行了严格的研究。非共价相互作用维持π共轭并允许可逆的选择性界面,而共价改变提供稳定的高密度官能团,但通过晶格破坏降低载流子迁移率。这些优点结合在混合技术中,增强了稳定性,电荷转移和导电性保持。以应用为中心的研究表明,传感器、储能、催化、环境修复和生物医学平台的性能有所提高;功能化石墨烯提供更高的灵敏度、更大的电容、更大的催化周转和生物相容性的药物递送。可扩展性、化学准确性、稳定性和可持续性是重要的障碍。绿色化学和分层混合架构是具有刺激创新潜力的新兴想法的例子。本文综述了未来功能化石墨烯材料的结构性能设计指南。
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引用次数: 0
Out-of-Plane Strain Induced Non-Thermal Bandgap Tuning of Black Phosphorus On-Chip Devices 片上黑磷器件的面外应变诱导非热带隙调谐
IF 6.7 3区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-17 DOI: 10.1039/d5nr05023e
Xiaotong Yu, Yuxin Gao, Zizhou Xia, Xinwei Li, Zhiyuan Wang, Yuan Gao, Jean-Jacques Delaunay, Zhiyu WANG
Black phosphorus (BP), a layered van der Waals material with a direct bandgap and broad spectral tunability, offers new opportunities for developing advanced on-chip photonic architectures and operating mechanisms. In contrast to the widely studied in-plane strain tuning (typically requiring soft substrates), this work explores, through numerical simulation, out-of-plane strain as a means of spectral control compatible with rigid integrated platforms. We demonstrate that compressive out-of-plane strain reduces the bandgap of BP in proportion to the geometric compression in BP thickness, and thus, a -3.0% strain induces a synchronous redshift of over 100 nm in both the electroluminescence and the cavity resonance wavelengths. This cooperative tuning behavior is particularly significant for on-chip coherent emitters, enabling nearly constant output intensity across the entire tuning range. Moreover, this non-thermal tuning approach substantially alleviates thermal management challenges in highly integrated silicon photonic circuits.
黑磷(BP)是一种具有直接带隙和广谱可调性的层状范德瓦尔斯材料,为开发先进的片上光子结构和操作机制提供了新的机会。与广泛研究的面内应变调谐(通常需要软基板)相反,本工作通过数值模拟探索了面外应变作为与刚性集成平台兼容的光谱控制手段。我们证明了面外压缩应变与BP厚度的几何压缩成正比地减小了BP的带隙,因此,-3.0%的应变在电致发光和腔共振波长上都引起了超过100 nm的同步红移。这种协同调谐行为对于片上相干发射器尤其重要,可以在整个调谐范围内实现几乎恒定的输出强度。此外,这种非热调谐方法大大减轻了高集成硅光子电路中的热管理挑战。
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引用次数: 0
Enhancing Reverse Osmosis Desalination Performance of Thin-film Nanocomposite Membranes by Incorporating Tannic Acid-Modified Graphitic Carbon Nitride Nanosheets 单宁酸改性石墨氮化碳纳米片增强薄膜纳米复合膜反渗透脱盐性能
IF 6.7 3区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-17 DOI: 10.1039/d5nr05418d
Shaotong Liang, Jiabin Jing, Jiapeng Wang, Haijia Wang, Wenxuan Du, Zhenjie Ding, Yuelei Gu, Chengzhen Sun
The advancement of nanotechnology has significantly facilitated the development of thin-film nanocomposite (TFN) reverse osmosis membranes for water desalination. Nevertheless, there are still several issues, including nanomaterial aggregation and low compatibility, that prevent the membrane's performance from reaching the desired level. In this study, graphitic carbon nitride modified with natural tannic acid (TA) macromolecules was adopted as a novel hydrophilic modifier for TFN membranes. The incorporation of this modifier significantly increased hydrophilicity of the active layer to improve the water permeation ability and formed covalent bonding between the phenolic hydroxyl groups of TA and unreacted acyl chloride groups during interfacial polymerization to enhance nanofiller compatibility with the PA matrix. Consequently, the water permeance of the TFN membrane attained 2.49 L∙m⁻²∙h⁻¹∙bar⁻¹, which was 2.2-fold higher compared to unmodified PA membranes (1.13 L∙m⁻²∙h⁻¹∙bar⁻¹), while a high NaCl rejection rate of 96.1% was maintained.
纳米技术的进步极大地促进了用于海水淡化的薄膜纳米复合(TFN)反渗透膜的发展。然而,仍然存在一些问题,包括纳米材料聚集和低相容性,这阻碍了膜的性能达到预期的水平。本研究采用天然单宁酸(TA)大分子修饰的石墨氮化碳作为TFN膜的新型亲水性改性剂。该改性剂的加入显著提高了活性层的亲水性,提高了水渗透能力,并在界面聚合过程中TA的酚羟基与未反应的酰氯基团形成共价键,增强了纳米填料与PA基体的相容性。结果,TFN膜的水透性达到2.49 L∙m⁻²∙h⁻¹∙bar⁻¹,比未修饰的PA膜(1.13 L∙m⁻²∙h⁻¹∙bar⁻¹)高2.2倍,同时保持了96.1%的高NaCl拒绝率。
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引用次数: 0
Size-dependent photophysical properties of individual halide perovskite nanocrystal quantum dots. 单个卤化物钙钛矿纳米晶体量子点的尺寸依赖光物理性质。
IF 5.1 3区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-17 DOI: 10.1039/d6nr00136j
Kenichi Cho, Yoshihiko Kanemitsu

Lead halide perovskites are unique semiconductor materials synthesized via low-temperature solution methods. They are expected to play a crucial role in next-generation optoelectronics, particularly in the advancement of solar cells and light-emitting devices. Lead halide perovskite nanocrystals exhibit luminescence properties not found in conventional cadmium selenide nanocrystals, which have been the subject of the most detailed studies to date. Consequently, these new material nanocrystals show great potential for innovative light-emitting device applications. This review paper summarizes the recent works of our group at Kyoto University on the low-temperature photoluminescence spectra of single perovskite nanocrystal quantum dots, emphasizing the size-dependent optical phenomena of excitons, trions, and biexcitons.

卤化铅钙钛矿是通过低温溶液法合成的独特半导体材料。它们有望在下一代光电子技术中发挥关键作用,特别是在太阳能电池和发光器件的进步方面。卤化铅钙钛矿纳米晶体具有传统硒化镉纳米晶体所没有的发光特性,这是迄今为止最详细研究的主题。因此,这些新型材料纳米晶体显示出创新发光器件应用的巨大潜力。本文综述了日本京都大学课小组近年来在单钙钛矿纳米晶体量子点低温光致发光光谱方面的研究成果,重点介绍了激子、三激子和双激子的尺寸依赖性光学现象。
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引用次数: 0
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