Applied Surface Science最新文献_第5页

Synergistic Fenton–microwave pretreatment enables efficient KOH activation of walnut shells into hierarchical porous carbon for high-performance supercapacitors 协同芬顿微波预处理使核桃壳高效KOH活化成高性能超级电容器的分层多孔碳

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-06 DOI: 10.1016/j.apsusc.2026.166238

Tingsan Song , Zhuwei Liu , Xinshuo Zhao , Yanzhen Li , Xiande Zhu , Lin Li , Xianglei Song , Wei Yan , Dongmei Bi

The recalcitrant lignocellulosic structure of biomass severely hinders the diffusion of chemical activators, rendering conventional KOH activation inefficient and chemically wasteful. Herein, an environmentally friendly sequential Fenton–microwave pretreatment is proposed to overcome this mass-transfer barrier in walnut shells. Specifically, Fenton oxidation acts as a chemical drill to partially deconstruct the lignin network, while subsequent microwave irradiation rapidly expands the preweakened matrix via volumetric heating and localized microexplosions. Benefiting from this chemico–physical synergy, the optimized carbon (FMWB-500) achieves a large specific surface area of 1411.9 m² g⁻¹ and a hierarchical pore network with a minimized activator-to-precursor mass ratio of 1:1. When employed as a supercapacitor electrode, FMWB-500 delivers a specific capacitance of 169.5 F g⁻¹ at 0.5 A g^⁻1 and exhibits outstanding stability with 96% capacitance retention after 10,000 cycles. These properties arise from the cooperative contributions of abundant micropores for charge storage and oxygen-rich, defect-containing surfaces that enhance wettability. This work offers an environmentally benign and efficient route for upgrading agricultural waste into high-performance energy storage materials.

生物质顽固的木质纤维素结构严重阻碍了化学活化剂的扩散，使传统的KOH活化效率低下，化学浪费。本文提出了一种环境友好的Fenton-microwave预处理方法来克服核桃壳中的这种传质屏障。具体来说，芬顿氧化作为一个化学钻头，部分地解构木质素网络，而随后的微波辐射通过体积加热和局部微爆炸迅速扩大预先弱化的基质。受益于这种chemico-physical协同,优化碳(fmwb - 500)达到1411.9的大比表面积 m2 g⁻1和分层孔隙网络最小化activator-to-precursor质量比1:1。当用作超级电容器电极时，FMWB-500在0.5 a g⁻1时提供169.5 F g的比电容，并在10,000次循环后保持96%的电容稳定性。这些特性源于丰富的电荷存储微孔和富氧、含缺陷表面的协同贡献，这些表面增强了润湿性。这项工作为将农业废弃物升级为高性能储能材料提供了一条环保高效的途径。

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引用次数: 0

pH-Responsive glyphosate adsorption on hydroxylated carbon nanotubes: From electronic structure to molecular dynamics 羟基化碳纳米管对草甘膦的ph响应吸附：从电子结构到分子动力学

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-05 DOI: 10.1016/j.apsusc.2026.166060

H.T. Silva, L.C.S. Faria, T.A. Aversi-Ferreira, I. Camps

This computational study investigates glyphosate adsorption mechanisms on hydroxyl-functionalized carbon nanotubes (CNTs) as an alternative approach for environmental remediation. Single-walled CNTs with (10,0) zigzag chirality were functionalized with hydroxyl groups at concentrations of 5%–25% and evaluated for interactions with glyphosate in five different ionization states (G1–G5) corresponding to pH-dependent protonation. Using semi-empirical tight-binding methods implemented in xTB software, molecular geometry optimization, electronic property calculations, topological analysis via Quantum Theory of Atoms in Molecules (QTAIM), and molecular dynamics (MD) simulations at 300 K were performed. Results demonstrate that functionalization significantly enhances adsorption capacity, with binding energies becoming increasingly negative at higher OH concentrations and with more deprotonated glyphosate forms (G4 and G5). Electronic coupling analysis reveal optimized charge reactivity and transport in systems with 20%–25% OH functionalization. Topological characterization identified 477 bond critical points, confirming donor–acceptor interactions with strong covalent contributions, particularly in highly functionalized systems. Radial distribution function profiles from MD simulations demonstrate that functionalization promotes spatial organization on nanotube surfaces, increasing contact regions and reducing molecular mobility. Systems with moderate interactions (CNT+OH_x+G1 and CNT+OH_x+G3) present environmentally and economically viable solutions, enabling adsorbent regeneration and reuse. The findings indicate that OH-functionalized CNTs show significant promise for glyphosate detection and capture applications in environmental monitoring and remediation, regardless of the pesticide’s ionization state.

本计算研究探讨了草甘膦在羟基功能化碳纳米管（CNTs）上的吸附机制，作为环境修复的替代方法。将具有（10,0）之字形手性的单壁碳纳米管在浓度为5%-25%的羟基上功能化，并评估其与草甘膦在5种不同电离态（G1-G5）下的相互作用，这些电离态对应于ph依赖性质子化。利用xTB软件实现的半经验紧密结合方法，进行了分子几何优化、电子性质计算、分子原子量子理论（QTAIM）拓扑分析以及300 K下的分子动力学（MD）模拟。结果表明，功能化显著提高了吸附能力，在较高的OH浓度和更多的去质子化草甘膦形式（G4和G5）下，结合能变得越来越负。电子耦合分析表明，在羟基功能化20%-25%的体系中，电荷反应性和输运最优化。拓扑表征确定了477个键临界点，确认了供体-受体相互作用具有很强的共价贡献，特别是在高度功能化的系统中。MD模拟的径向分布函数曲线表明，功能化促进了纳米管表面的空间组织，增加了接触区域，降低了分子迁移率。具有适度相互作用的系统（CNT+OHx+G1和CNT+OHx+G3）提供了环境和经济上可行的解决方案，实现了吸附剂的再生和再利用。研究结果表明，oh功能化碳纳米管在环境监测和修复中具有重要的草甘膦检测和捕获应用前景，无论农药的电离状态如何。

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引用次数: 0

Defect-mediated plasmonic coupling and electron reservoir engineering in ZnO/Bi2WO6-Au for high-efficiency visible photocatalysis ZnO/Bi2WO6-Au高效可见光催化缺陷介导等离子体耦合及电子储层工程

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-08 DOI: 10.1016/j.apsusc.2026.166231

Yanjun Liu , Jie Wan , Feifei Qin , Gongde Wu , Satu Pitkäaho , Mingle Xia , Xiaoli Wang , Ruoxi Dai , Mohosina Parvin Mim

Carrier density modulation of semiconductors can regulate their surface plasmon resonance (SPR), where the spectral overlap between SPR band and intrinsic absorption spectrum enhances the local electromagnetic field. We fabricate an Au-decorated ZnO/Bi₂WO₆ heterojunction in which plasmonic coupling between Au and plasmonic Bi₂WO₆ can achieve improved photocatalytic efficiency via plasmonic near-field enhancement and hot carrier injection. In situ XPS measurements and transient photocurrent responses exhibit distinct elemental binding energy shifts, peak intensity variations, and photocurrent hysteresis. These variations stem from oxygen-vacancy-mediated charge redistribution and reversible carrier trapping. Raman signal intensity ratio of rhodamine 6G at 1126 cm⁻¹ (I₅₃₂/I₆₃₃) is lower for the Au-Bi₂WO₆/R6G system than for the Au/R6G system, providing direct evidence of local electromagnetic field amplification, consistent with spectral overlap and synergistic plasmonic coupling. Meanwhile, directional flow of photoelectrons from ZnO to Bi₂WO₆ suppresses the surface depletion layer in the plasmonic semiconductor. The defect-mediated plasmonic coupling and electron reservoir behavior offer a valuable strategy for promoting plasmonic activity and interfacial charge transfer in photocatalytic systems.

半导体的载流子密度调制可以调节其表面等离子体共振（SPR），其中SPR波段与本征吸收光谱之间的频谱重叠增强了局部电磁场。我们制备了一种Au修饰的ZnO/Bi2WO6异质结，其中Au与等离子体Bi2WO6之间的等离子体耦合可以通过等离子体近场增强和热载流子注入来提高光催化效率。原位XPS测量和瞬态光电流响应表现出明显的元素结合能位移、峰值强度变化和光电流滞后。这些变化源于氧空位介导的电荷再分配和可逆载流子捕获。在1126 cm - 1 （I532/I633）处，Au- bi2wo6 /R6G体系的拉曼信号强度比Au/R6G体系的低，这直接证明了局部电磁场放大，与光谱重叠和协同等离子体耦合一致。同时，光电子从ZnO向Bi2WO6的定向流动抑制了等离子体半导体中的表面耗尽层。缺陷介导的等离子体耦合和电子储层行为为促进光催化体系中的等离子体活性和界面电荷转移提供了有价值的策略。

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引用次数: 0

Formation of Co-Mg solid solution enhances the activity of CO oxidation over MgO-Supported Cu catalysts CO - mg固溶体的形成提高了mgo负载Cu催化剂的CO氧化活性

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-09 DOI: 10.1016/j.apsusc.2026.166283

Kunming Hou , Luozhen Jiang , Yunan Li , Yulin Qin , Zhengwu Liu , Meng Du , Chen Tian , Zhenye Liang , Bing Nan , Lianjie Ma , Zhuofan Zhang , Jisong Mi , Lingling Guo , Lina Li

The activation of lattice oxygen and the regulation of oxygen vacancies are pivotal to CO oxidation catalysis. In this work, we demonstrate that cobalt doping into MgO leads to the formation of a stable Co–Mg solid solution, which substantially enhances the CO oxidation activity of Cu-based catalysts. Comprehensive characterizations including XRD, TEM, BET, and XAFS confirm that Co atoms are successfully incorporated into the MgO lattice, while Cu species are homogeneously dispersed on the surface of the resulting CoMgO_x solid solution. This structural modulation not only improves the dispersion of Cu species but also greatly strengthens the oxygen activation capability of the support. XPS and CO-TPR analyses reveal that Co doping facilitates the generation of oxygen vacancies and activates the lattice oxygen of MgO, thereby providing a greater supply of reactive oxygen species for CO oxidation. Furthermore, O₂-pulse experiments demonstrate the enhanced ability of Co-doped catalysts to dissociate and activate O₂ molecules. Overall, the dual role of Co in creating oxygen vacancies and activating lattice oxygen synergistically promotes CO oxidation. This work delivers fundamental mechanistic insights into oxygen activation via lattice engineering and offers a rational strategy for designing high-performance oxidation catalysts.

晶格氧的活化和氧空位的调控是CO氧化催化的关键。在这项工作中，我们证明了钴掺杂到MgO中可以形成稳定的CO - mg固溶体，从而大大提高了cu基催化剂的CO氧化活性。包括XRD、TEM、BET和XAFS在内的综合表征证实，Co原子被成功地结合到MgO晶格中，而Cu物种则均匀地分散在生成的CoMgOx固溶体表面。这种结构调节不仅改善了Cu的分散性，而且大大增强了载体的氧活化能力。XPS和Co - tpr分析表明，Co掺杂促进了氧空位的生成，激活了MgO的晶格氧，从而为Co氧化提供了更多的活性氧供应。此外，O2脉冲实验表明，共掺杂催化剂解离和激活O2分子的能力增强。总的来说，Co在产生氧空位和激活晶格氧方面的双重作用协同促进Co氧化。这项工作通过晶格工程为氧活化提供了基本的机制见解，并为设计高性能氧化催化剂提供了合理的策略。

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引用次数: 0

First-principles study on effective hydrogen adsorption and gas sensing on WSe2 surface by Pt modification and GaN heterojunction construction Pt修饰和GaN异质结构建对WSe2表面有效氢吸附和气敏的第一性原理研究

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-10 DOI: 10.1016/j.apsusc.2026.166288

Li Ye , Yongchao Liang , Wenqiang Li , Qian Chen , Jian Xiong

Achieving effective adsorption and sensing of H₂ has become one of the most challenging and difficult tasks for maintaining a sustainable environment. The first-principles density functional theory was used for exploring the adsorption and sensing properties of H₂, CO, HCN, CH₄, and NH₃ gas molecules on the Pt-WSe₂ and GaN/WSe₂ structures. By conducting calculations, the most stable adsorption configuration was identified. To begin with, the adsorption properties indicated that all gas molecules were physically adsorbed onto the WSe₂ substrate. Furthermore, the Pt atoms were stably anchored at the S(H) site on the surface of WSe₂, resulted in an increase of 0.33 eV in the adsorption energy for H₂. The density of states further confirms that this modification alters the electronic properties of WSe₂, thereby enhancing its adsorption performance. Finally, the GW surface in the WSe₂/GaN heterostructure significantly enhanced the adsorption energy of H₂ to −2.048 eV and improved the adsorption performance for CO, HCN, CH₄, and NH₃ molecules. Recovery times at room temperature were calculated for multiple configurations, predicting ultra-high selectivity and favorable recovery times for Pt-WSe₂ toward all four gases except CH₄. The adsorption mechanism is controlled by the changes in conductivity caused by charge transfer. These theoretical studies provide the theoretical basis for the practical application of monolayer WSe₂ in hydrogen sensing and gas adsorption.

实现氢气的有效吸附和传感已成为维持可持续环境的最具挑战性和最困难的任务之一。利用第一性原理密度泛函理论研究了Pt-WSe2和GaN/WSe2结构对H2、CO、HCN、CH4和NH3气体分子的吸附和传感性能。通过计算，确定了最稳定的吸附构型。首先，吸附性质表明所有气体分子都被物理吸附到WSe2底物上。Pt原子稳定锚定在WSe2表面的S(H)位点，使WSe2对H2的吸附能提高了0.33 eV。态密度进一步证实了这种修饰改变了WSe2的电子性质，从而提高了其吸附性能。最后，WSe2/GaN异质结构中的GW表面显著提高了H2的吸附能至−2.048 eV，提高了对CO、HCN、CH4和NH3分子的吸附性能。计算了多种构型在室温下的回收时间，预测了Pt-WSe2对除CH4外的所有四种气体的超高选择性和有利的回收时间。吸附机理受电荷转移引起的电导率变化控制。这些理论研究为单层WSe2在氢气传感和气体吸附方面的实际应用提供了理论基础。

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引用次数: 0

Growth behavior of B4C coatings on diamond faceted crystals via carbothermal reduction process B4C涂层在金刚石切面晶体上的碳热还原生长行为

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-09 DOI: 10.1016/j.apsusc.2026.166229

Zhimin Chang , Yan Xiao , Zhenhui Chen , Meijun Yang , Song Zhang , Takashi Goto , Rong Tu

B₄C coatings were successfully synthesized on the surface of diamond faceted crystals via carbothermal reduction using a precursor system containing of B₂O₃ and B. The microstructure, chemical composition, and surface morphology of the B₄C coatings were investigated systematically. The growth mechanism of B₄C was elucidated through a newly established model, which can accurately describe its formation on diamond surfaces and is closely consistent with experimental observations. Specifically, the B₄C coatings are predominantly composed of rod-shaped crystals, which exhibit preferential deposition on the diamond (1 0 0) surface compared to the (1 1 1) surface. Additionally, the thickness of the B₄C coatings increase with rising temperature, achieving complete and uniform coverage over both the (1 0 0) and (1 1 1) diamond facets at 1200 °C. This facet-dependent selectivity stems from the distinct atomic arrangements and surface energetics of diamond. The (1 0 0) surface provides a more ordered structural template for B₄C nucleation, a process further favored by its lower formation energy for boron (B) doping defects (ΔE = 4.49 eV) compared to the (1 1 1) surface. This thermodynamic favorability promotes the oriented attachment and lateral coalescence of B₄C nuclei on the (1 0 0) surface, thereby accelerating formation of the initial layer. Kinetic analysis reveals that B₄C growth on the diamond (1 0 0) surface adheres to a parabolic rate law, with an activation energy of 124.7 kJ/mol in the temperature range of 1000 to 1300 ℃. The growth of B₄C coating is primarily temperature-dominated and kinetically limited by boron atomic diffusion, leading to a gradual decrease in the deposition rate over extended processing time.

采用含有B2O3和b的前驱体体系，通过碳热还原在金刚石切面晶体表面成功合成了B4C涂层，系统地研究了B4C涂层的微观结构、化学成分和表面形貌。通过新建立的模型阐明了B4C的生长机理，该模型能准确描述B4C在金刚石表面的形成，与实验观察结果吻合较好。具体来说，B4C涂层主要由棒状晶体组成，与金刚石（111）表面相比，棒状晶体在金刚石（100）表面表现出优先沉积。此外，B4C涂层的厚度随着温度的升高而增加，在1200 °C时，可以在（100）和（111）钻石表面上实现完全均匀的覆盖。这种面依赖的选择性源于金刚石不同的原子排列和表面能量学。（100）表面为B4C成核提供了更有序的结构模板，与（111）表面相比，（100）表面对硼(B)掺杂缺陷（ΔE = 4.49 eV）的形成能更低，这进一步有利于B4C成核。这种热力学优势促进了B4C核在（100）表面的定向附着和侧向聚并，从而加速了初始层的形成。动力学分析表明，B4C在金刚石（100）表面的生长遵循抛物线速率规律，在1000 ~ 1300℃范围内的活化能为124.7 kJ/mol。B4C涂层的生长主要受温度控制和硼原子扩散的动力学限制，随着加工时间的延长，沉积速率逐渐降低。

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引用次数: 0

Fe-doping driven structure-activity optimization in CoMoO4 for bifunctional electrocatalysis fe掺杂驱动CoMoO4双功能电催化结构活性优化

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-09 DOI: 10.1016/j.apsusc.2026.166289

Qichuan Jiang, Na Li, Xiaolong Xu, Qifang Lu, Enyan Guo, Yongzhong Wu, Xiaopeng Hao

The rational design of efficient bifunctional HER/OER electrocatalysts requires atomic-level insight into structure–activity relationships. Although spinel-type CoMoO₄ shows potential, its performance is limited by poor conductivity and slow kinetics. To clarify doping effects, Fe_xCo_1−xMoO₄ (0 ≤ x ≤ 0.4) nanorods were synthesized via hydrothermal-calcination. Atomic-scale analysis reveals that Fe doping induces local coordination contraction at Co sites and increases the binding energies of Co 2p, Mo 3d, and O 1 s orbitals. This electronic redistribution lowers electron density at metal centers, weakening intermediate adsorption and enhancing charge transfer. In situ EIS and FT-IR spectroscopy confirm that Fe doping promotes H₂O dissociation in HER and facilitates *OOH deprotonation in OER via ligand field distortion. We propose a ‘skeleton-circuit’ synergy mechanism: shortened Co-O bonds create a robust structural skeleton, while optimized electron distribution enables efficient charge circulation, thereby reducing energy barriers and accelerating kinetics. Consequently, the optimized Fe_0.25Co_0.75MoO₄ catalyst achieves HER and OER overpotentials of 197 mV and 284 mV at 10 mA cm⁻², respectively, and drives overall water splitting at a low cell voltage of 1.64 V while maintaining excellent stability over 100 h. This work provides atomic-scale insight into doping effects, offering valuable guidance for designing high-performance non-precious metal electrocatalysts.

合理设计高效的双功能HER/OER电催化剂需要对结构-活性关系进行原子水平的洞察。尽管尖晶石型CoMoO4显示出潜力，但其性能受到导电性差和动力学慢的限制。为了阐明掺杂效应，采用水热煅烧法合成了FexCo1−xMoO4（0 ≤ x ≤ 0.4）纳米棒。原子尺度分析表明，Fe掺杂引起Co位的局部配位收缩，增加了Co 2p、Mo 3d和O 1 s轨道的结合能。这种电子再分配降低了金属中心的电子密度，减弱了中间吸附，增强了电荷转移。原位EIS和FT-IR光谱证实，Fe掺杂在HER中促进H2O解离，并通过配体场畸变促进OER中*OOH的去质子化。我们提出了一种“骨架-电路”协同机制：缩短的Co-O键创造了一个坚固的结构骨架，而优化的电子分布使有效的电荷循环，从而减少能量障碍和加速动力学。因此，优化后的Fe0.25Co0.75MoO4催化剂在10 mA cm−2下的HER和OER过电位分别为197 mV和284 mV，并在低电池电压1.64 V下驱动整体水分解，同时在100 h内保持优异的稳定性。这项工作提供了原子尺度上对掺杂效应的洞察，为设计高性能非贵金属电催化剂提供了有价值的指导。

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引用次数: 0

A DFT study on the mechanism of NH3-SCR denitrification over Mn-Mo/CNT catalyst Mn-Mo/CNT催化剂上NH3-SCR脱硝机理的DFT研究

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-08 DOI: 10.1016/j.apsusc.2026.166228

Bo Zhao , Wenjun Zhang , Xi Sun , Linbo Qin , Wangsheng Chen , Jun Han

Selective catalytic reduction (SCR) technology is an effective method for nitrogen oxides (NO_x) removal in flue gas. However, traditional catalysts are mainly suitable for high-temperature environments and are difficult to be directly applied to industrial flue gas treatment that generally with low temperature. Existing studies have shown that the Mn-Mo/CNT catalyst exhibits excellent denitrification performance under low-temperature conditions, but the reaction mechanism has not been deeply explained. Therefore, density functional theory (DFT) calculations were used to investigate the catalytic reaction mechanism of NO and NH₃ over the surface of Mn-Mo/CNT. It revealed that NH₃ and NO exhibited maximum single adsorption energies of −1.433 eV and −2.328 eV on the catalyst surface, respectively, indicating strong chemical adsorption. Their co-adsorption further enhances the adsorption stability of both NO and NH₃, with maximum adsorption energies of −2.075 eV and −2.490 eV, demonstrating a synergistic adsorption effect. Following initial catalytic reaction of NO and NH₃ over Mn-Mo/CNT, the hydrogen-containing surface further enhances the adsorption capacity for reactants. Upon introduction of O₂, the reaction continues, ultimately producing N₂ and H₂O which desorb from the catalyst surface and forming a saturated monolayer of adsorbed oxygen on the surface.

选择性催化还原（SCR）技术是去除烟气中氮氧化物（NOx）的有效方法。但传统催化剂主要适用于高温环境，难以直接应用于一般温度较低的工业烟气处理。已有研究表明，Mn-Mo/CNT催化剂在低温条件下表现出优异的脱氮性能，但其反应机理尚未得到深入解释。因此，采用密度泛函理论（DFT）计算研究了NO和NH3在Mn-Mo/CNT表面的催化反应机理。NH3和NO在催化剂表面的最大单次吸附能分别为- 1.433 eV和- 2.328 eV，具有较强的化学吸附能力。它们的共吸附进一步增强了对NO和NH3的吸附稳定性，最大吸附能分别为−2.075 eV和−2.490 eV，表现出协同吸附效果。经过NO和NH3在Mn-Mo/CNT上的初始催化反应，含氢表面进一步增强了对反应物的吸附能力。在引入O2后，反应继续进行，最终产生N2和H2O， N2和H2O从催化剂表面解吸，在表面形成饱和的单层吸附氧。

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引用次数: 0

UiO-66-NH2 enabled dry solid lubrication for enhancing the mechanical stability and electrical output of a triboelectric nanogenerator UiO-66-NH2使干固体润滑增强摩擦电纳米发电机的机械稳定性和电输出

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-08 DOI: 10.1016/j.apsusc.2026.166251

Kyeonghwan Kim , Dongwon Seo , Hee Jae Hwang , Jihoon Chung

Metal–organic framework (MOF) nanoparticles exhibit potential as lubrication additives owing to their physical, mechanical, and chemical effects. However, studies on their solid lubrication properties, particularly those of three-dimensional (3D) MOF materials in liquid-free environments, have rarely been reported. This work introduces the synergistic interaction between the substrate roughness and particle loading quantity in the case of the Zr-based 3D MOF, UiO-66-NH₂. UiO-66-NH₂ achieves a twofold friction reduction compared with an Al pin-on-Al substrate under ambient temperature and humidity. In addition, it demonstrates a reduced Al substrate roughness, resulting in early-stage termination of solid lubrication effects. Scanning electron microscopy (SEM) indicates that UiO-66-NH₂ has an engineered Al surface coating, and its particles transition from interfacial sliding to rolling friction. To verify the practical applicability of UiO-66-NH₂ as a solid lubrication material, it is applied to a triboelectric nanogenerator (TENG) for electrical energy harvesting. The TENG with UiO-66-NH₂ exhibits not only a stable output voltage for 50,000 s but also a significant increase in the root-mean-squared voltage and current of 13.66% and 5.66%, respectively. This study provides new insights into the design principles of 3D MOF-based solid lubricants for advanced tribological and energy devices.

金属有机框架纳米颗粒由于其物理、机械和化学作用而表现出作为润滑添加剂的潜力。然而，关于它们的固体润滑性能的研究，特别是三维（3D） MOF材料在无液体环境中的研究，很少有报道。本文介绍了以zr基三维MOF uuo -66- nh2为例，基材粗糙度与颗粒加载量之间的协同作用。在环境温度和湿度下，UiO-66-NH2与Al -on-Al衬底相比，实现了两倍的摩擦减少。此外，它还表明Al衬底粗糙度降低，导致固体润滑效果的早期终止。扫描电镜（SEM）结果表明，UiO-66-NH2表面有工程铝涂层，其颗粒由界面滑动转变为滚动摩擦。为了验证UiO-66-NH2作为固体润滑材料的实用性，将其应用于摩擦电纳米发电机（TENG）上进行电能收集。掺有uuo -66- nh2的TENG不仅输出电压稳定在50000 s，而且均方根电压和电流分别显著提高13.66%和5.66%。该研究为基于mof的三维固体润滑剂的设计原理提供了新的见解，用于先进的摩擦学和能源装置。

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引用次数: 0

Determining the activation energy of Sn–Ti solid phase reaction using femtosecond laser 用飞秒激光测定Sn-Ti固相反应的活化能

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science

Pub Date : 2026-05-30 Epub Date: 2026-02-03 DOI: 10.1016/j.apsusc.2026.166195

K. Lebesana , N. Mongwaketsi , A. Abdelmalek , Z.M. Khumalo , G. Coccia , Argyro N. Giakoumaki , S.M. Eaton , M. Msimanga , L. Kotsedi

Bi-metallic thin films, consisting of 15 nm Ti and Sn layers, were deposited onto SiO₂ with a thickness of 500 nm with silicon as a base with the lattice planes of Si orientated in the (1 0 0). The samples were subsequently annealed using focused femtosecond laser pulses with a controlled range of net fluences. This technique was employed to precisely investigate the thermal-driven atomic mixing at the Ti/Sn interface. The extent of Ti and Sn interdiffusion was quantitatively probed using Rutherford Backscattering Spectrometry (RBS) with raw data and simulation (SIMNRA) used to determine the diffusion parameters. A key result demonstrates that the highly localized and rapid heating achieved with femtosecond pulses efficiently initiates alloying at the interface. Using the Arrhenius equation in its logarithmic form, the activation energy for Ti and Sn atomic mixing was calculated to be

20.1 \pm 0.5

kJ kJ/mol. These findings provide critical insight into the non-equilibrium processing and control of intermetallic compound formation (e.g., Ti–Sn alloys) in thin film structures for applications in microelectronics and energy storage.

在厚度为500 nm的SiO2上，以硅为基底，Si晶格面取向于（1 ~ 0），制备了由15 nm Ti和Sn层组成的双金属薄膜。样品随后使用聚焦飞秒激光脉冲退火，并控制净影响范围。利用该技术精确地研究了Ti/Sn界面的热驱动原子混合。采用卢瑟福后向散射光谱法（RBS）定量探测了Ti和Sn的相互扩散程度，并采用原始数据和模拟（SIMNRA）来确定扩散参数。一个关键的结果表明，飞秒脉冲实现的高度局部化和快速加热有效地启动了界面处的合金化。利用对数形式的Arrhenius方程，计算出Ti和Sn原子混合的活化能为20.1±0.5 kJ kJ/mol。这些发现为微电子和储能应用中的薄膜结构中的非平衡加工和金属间化合物形成（例如Ti-Sn合金）的控制提供了关键的见解。

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引用次数: 0