Surfaces and Interfaces最新文献_第7页

Atomic scale temperature effects on material removal and subsurface damage in nano-polishing of 3C-SiC 原子尺度温度对3C-SiC纳米抛光材料去除和亚表面损伤的影响

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2026-03-15 Epub Date: 2026-01-29 DOI: 10.1016/j.surfin.2026.108641

Huan Liu , Pengyue Zhao , Chao Long , Shuhao Kang , Ruihan Li , Ziteng Li

This work uses molecular dynamics to investigate the nano-polishing behavior of cubic silicon carbide (3C-SiC) crystals at varying temperatures. The analysis examines materials removal mechanisms, surface morphology evolution, atomic stress distribution and amorphous structure generation across different temperature settings. The findings indicate that temperature is a crucial factor in the polishing process, significantly affecting the subsurface damage layer thickness, the forces involved in nano-polishing, the coordination numbers of atoms, and the profiles of the radial distribution function. Specifically, the polishing depth and surface temperature distribution show distinct patterns depending on the temperature range, with notable variations in atomic displacement and stress distribution. Surface damage is minimized at temperatures below 200 K, and the crystal structure exhibits reduced damage at 200 K and 300 K. At 600 K, the formation of amorphous structures decreases, while polishing forces and stress distributions vary significantly with polishing distance. This work provides an in-depth atomic-scale understanding of the temperature-dependent material removal mechanisms and offers useful insights for improving surface and subsurface quality in ultra-precision machining of 3C-SiC.

本研究利用分子动力学方法研究了立方碳化硅（3C-SiC）晶体在不同温度下的纳米抛光行为。该分析考察了材料去除机制、表面形貌演变、原子应力分布和非晶结构在不同温度设置下的产生。结果表明，温度是影响抛光过程的关键因素，对亚表面损伤层厚度、纳米抛光力、原子配位数以及径向分布函数的分布有显著影响。在不同的温度范围内，抛光深度和表面温度分布呈现出不同的规律，原子位移和应力分布变化显著。当温度低于200 K时，表面损伤最小，而在200 K和300 K时，晶体结构表现出较小的损伤。在600 K时，非晶结构的形成减少，抛光力和应力分布随抛光距离的变化显著。这项工作提供了对温度依赖材料去除机制的深入的原子尺度理解，并为提高超精密加工3C-SiC的表面和亚表面质量提供了有用的见解。

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引用次数: 0

The dual role of precipitated phases in discharge behavior during the plasma electrolytic oxidation of Mg Alloys 镁合金等离子体电解氧化过程中析出相在放电行为中的双重作用

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2026-03-15 Epub Date: 2026-02-01 DOI: 10.1016/j.surfin.2026.108663

Jingjing Guo, Peng Zhou, Tao Zhang, Fuhui Wang

The microstructure and anti-corrosion performance of plasma electrolytic oxidation (PEO) coatings on various heat-treated Mg-10.5Gd-3.47Y alloys were investigated. The results indicate that the plasma electrolytic oxidation coating formed on the peak-aged magnesium alloy exhibits the lowest corrosion current density, reaching 0.026 ± 0.005 μA·cm⁻², which is approximately one order of magnitude lower than that of the coating on the as-cast magnesium alloy (0.385 ± 0.134 μA·cm⁻²). The second phases play dual roles in the growth of PEO coatings. The phases with large size act as barriers to the inward growth of the coating, which leads to inhomogeneous thickness and deteriorates the corrosion resistance of the coatings. By contrast, refined and homogeneously distributed phases act as plasma ignition sites that promote homogeneous plasma discharge.

研究了不同热处理Mg-10.5Gd-3.47Y合金的等离子体电解氧化（PEO）涂层的显微组织和防腐性能。结果表明，峰时效镁合金表面等离子体电解氧化膜的腐蚀电流密度最低，为0.026±0.005 μA·cm⁻²，比铸态镁合金表面等离子体电解氧化膜的腐蚀电流密度（0.385±0.134 μA·cm⁻²）低约一个数量级。第二相在PEO涂层的生长过程中起着双重作用。大尺寸相阻碍涂层向内生长，导致涂层厚度不均匀，降低了涂层的耐蚀性。相比之下，细化和均匀分布的相作为等离子体点火点，促进等离子体均匀放电。

引用次数: 0

Improved antibacterial and antibiofilm performance of graphene oxide-cerium oxide composites 提高了氧化石墨烯-氧化铈复合材料的抗菌和抗生物膜性能

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2026-03-15 Epub Date: 2026-01-28 DOI: 10.1016/j.surfin.2026.108623

Dan Su , Haihuan Sun , Xiaoyan He , Ying Yang , Xiuqin Bai

Biofouling, defined as the accumulation of microorganisms on submerged surfaces, adversely impacts marine transportation. Developing effective antifouling agents has become an effective solution. Cerium oxide (CeO₂) nanoparticles have emerged as a promising alternative to toxic copper-based biocides due to their intrinsic haloperoxidase (HPO)-like activity, which can catalyze the formation of hypobromous acid (HOBr) from bromide ions abundantly present in seawater, thereby inhibiting biofilm formation. Graphene oxide (GO) complements this action by physically disrupting bacterial membranes. This study investigates the influence of GO content in CeO₂/graphene oxide (GO-CeO₂) composites on the HPO-like activity and antifouling efficacy of CeO₂ particles. The experimental results indicate that GO had a slight effect on the HPO-like activity of CeO₂ since it reduced Ce³⁺ site content. The 6 wt.% GO-CeO₂ composite exhibited outstanding antibacterial and antibiofilm activity, attributable to its high zeta potential, improved dispersibility, and synergistic effects between GO and CeO₂. The remarkable results demonstrated that the GO-CeO₂ composite is a highly promising, eco-friendly candidate for marine antifouling coatings.

生物污染被定义为微生物在水下表面的积累，对海洋运输产生不利影响。开发有效的防污剂已成为解决这一问题的有效途径。氧化铈（CeO2）纳米颗粒由于其固有的卤素过氧化物酶（HPO）样活性，可以催化海水中大量存在的溴离子形成次溴酸（HOBr），从而抑制生物膜的形成，因此已成为有毒的铜基杀菌剂的有希望的替代品。氧化石墨烯（GO）通过物理破坏细菌膜来补充这种作用。本研究考察了氧化石墨烯/氧化石墨烯（GO-CeO2）复合材料中氧化石墨烯（GO-CeO2）含量对氧化石墨烯类hpo活性和防污性能的影响。实验结果表明，氧化石墨烯降低了Ce3+位点的含量，对CeO2的类hpo活性有轻微影响。6 wt.%的GO-CeO2复合材料表现出优异的抗菌和抗生物膜活性，这是由于其高zeta电位、改善的分散性以及GO和CeO2之间的协同效应。这些显著的结果表明，GO-CeO2复合材料是一种非常有前途的、环保的海洋防污涂料候选材料。

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引用次数: 0

Surface functionalization and exfoliation of hBN nanopowders by oxidation and SDS treatment 氧化和SDS处理下hBN纳米粉体的表面功能化和剥离

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2026-03-15 Epub Date: 2026-02-06 DOI: 10.1016/j.surfin.2026.108703

Zuhal Yılmaz , Benan Elmusa , Nuran Ay

This study comparatively investigates the structural changes and exfoliation behaviour of hexagonal boron nitride (hBN) by two methods: oxidation and a modification process involving the surfactant sodium dodecyl sulphate (SDS). The thermal oxidation of hBN at 1000°C in an air atmosphere introduces oxygen-containing functional groups (B-O and -OH) into the hBN lattice, as confirmed by FTIR spectra showing new bands at around 1195 and 3200 cm⁻¹. Oxygen functional groups reduced the interlayer van der Waals interactions, leading to enhancing the delamination process. Using SDS in an isopropyl alcohol-water suspension facilitated further exfoliation through electrostatic repulsion and surface stabilization. XRD analyzes revealed a decrease in the (002) peak intensity, indicating an increase in interlayer spacing. Raman spectra exhibited broadened full-width at half maximum (FWHM) values reflecting structural disorder and decreased stacking order. UV-Vis spectra exhibited enhanced absorption in the UV region, attributed to defect-induced electronic transitions. The results indicate that the use of SDS after oxidation effectively promotes exfoliation while preserving the basic hexagonal structure of hBN, resulting in improved dispersibility and enhanced functional surface activity.

采用氧化和表面活性剂十二烷基硫酸钠改性两种方法，对六方氮化硼（hBN）的结构变化和剥离行为进行了比较研究。hBN在空气中1000°C的热氧化将含氧官能团（B-O和-OH）引入hBN晶格，FTIR光谱证实在1195和3200 cm左右出现新的波段。氧官能团减少了层间的范德华相互作用，从而增强了分层过程。在异丙醇-水悬浮液中使用SDS，通过静电斥力和表面稳定促进进一步剥离。XRD分析表明（002）峰强度减小，表明层间距增大。拉曼光谱表现为半最大值全宽变宽，反映了结构的无序性和堆积顺序的降低。紫外可见光谱在紫外区表现出增强的吸收，归因于缺陷诱导的电子跃迁。结果表明，氧化后的SDS在保持hBN基本六边形结构的同时，有效地促进了hBN的剥离，从而改善了分散性，增强了表面功能活性。

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引用次数: 0

Biochar-supported sulfidated nanoscale zero-valent iron (S-nZVI@BC): Porous structures synergizing FeS for electron transfer to enhance hydrogen2 production and long-term stability from food waste dark fermentation 生物炭负载的硫化纳米级零价铁（S-nZVI@BC）：多孔结构协同FeS进行电子转移，以提高食物垃圾暗发酵的氢气产量和长期稳定性

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2026-03-15 Epub Date: 2026-01-30 DOI: 10.1016/j.surfin.2026.108652

Shiyan Gu, Haiqiao Zhao, Ruoyu Kuang, Xiaoxia Li, Peng Gao, Huanhuan Wei, Xinyi Yu, Shuai Wang

Biochar-supported sulfidated nanoscale zero-valent iron (S-nZVI@BC) was synthesized via a one-step liquid-phase reduction method using corn stalk biochar to enhance hydrogen production from food waste dark fermentation. Compared to activated carbon (BET surface area 124 m²/g), corn stalk biochar possesses a hierarchical porous structure with a higher specific surface area (186 m²/g) and significantly greater content of surface hydroxyl and carboxyl groups. This structure serves as a core substrate for dispersing S-nZVI (particle size 50-80 nm) and constructing electron transfer pathways. It not only inhibited the agglomeration of S-nZVI (SEM observations showed a particle size of 50-80 nm for S-nZVI@BC, compared to 1-2 μm for pure S-nZVI) but also collaborated with the FeS layer (FTIR characteristic peak at 592 cm⁻¹) and oxygen-containing functional groups to establish highly efficient electron transfer channels, increasing the extracellular electron transfer rate by 91.7%. The maximum hydrogen yield of S-nZVI@BC reached 65.5±2.3 mL/g VS, which was 83.2% higher than the control group (35.7±1.8 mL/g VS, p<0.01), and it retained 84.4% of its hydrogen production activity after 60 days of aging, which was significantly higher than activated carbon-supported nZVI and physical mixtures (11.54% lower yield). High-throughput sequencing results indicated that S-nZVI@BC enriched for Firmicutes (relative abundance 90.97%) and Bathyarchaeia (relative abundance 30.89%), directing metabolism towards a butyrate-dominated pathway (butyrate accounting for 44%) and promoting the degradation of complex organics. This study elucidates the coupling mechanism of "biochar porous structure - FeS electron channel - microbial metabolism," providing a scalable strategy for the valorisation of organic waste.

以玉米秸秆生物炭为原料，通过一步液相还原法制备硫化纳米级零价铁（S-nZVI@BC），提高食物垃圾暗发酵产氢效率。与活性炭（BET表面积124 m²/g）相比，玉米秸秆生物炭具有分层多孔结构，比表面积更高（186 m²/g），表面羟基和羧基含量显著增加。该结构是分散S-nZVI（粒径50-80 nm）和构建电子转移途径的核心底物。它不仅抑制了S-nZVI的团聚（S-nZVI@BC的粒径为50-80 nm，而纯S-nZVI的粒径为1-2 μm），而且与FeS层（FTIR特征峰为592 cm⁻¹）和含氧官能团协同建立了高效的电子传递通道，使细胞外电子传递率提高了91.7%。S-nZVI@BC的最大产氢率达到65.5±2.3 mL/g VS，比对照组（35.7±1.8 mL/g VS, p<0.01）提高了83.2%，经过60 d的老化后仍保持84.4%的产氢活性，显著高于活性炭负载的nZVI和物理混合物（产氢率降低11.54%）。高通量测序结果表明，S-nZVI@BC富集于厚壁菌门（相对丰度90.97%）和深海菌门（相对丰度30.89%），将代谢导向以丁酸为主的途径（丁酸占44%），促进复杂有机物的降解。本研究阐明了“生物炭多孔结构- FeS电子通道-微生物代谢”的耦合机制，为有机废物的增值提供了可扩展的策略。

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引用次数: 0

Carboxymethyl cellulose-based magnetite bimetallic metal-organic framework hydrogel beads as effective absorbents for removing hazardous amiodarone from aqueous solutions 羧甲基纤维素基磁铁矿双金属金属-有机框架水凝胶珠作为有效吸收剂去除水溶液中的有害胺碘酮

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2026-03-15 Epub Date: 2026-02-03 DOI: 10.1016/j.surfin.2026.108672

Mahdiyeh Ahmadi, Mohammad Hossein Alizadeh, Hassan Namazi

In recent years, the use of nanocomposites based on metal-organic frameworks (MOFs) and natural polymers for removing pollutant compounds from aqueous environments has received more attention. Here, an anionic magnetic nanocomposite absorbent was prepared and evaluated for removing cationic amiodarone (AMD) from an aqueous solution. Initially, the magnetic MOF was prepared via the in-situ method, and carboxymethylcellulose (CMC) was used as a pH-sensitive neutral polymer coat. The correct synthesis of the (X%)Fe₃O₄/Meta-organic framework(Cu-Ag)@Caboxymethyl cellulose nanocomposite beads ((X%)M/MOF(Cu-Ag)@CMC nanocomposite beads) was characterized using FT-IR, XRD, SEM, EDX, AFM, DLS, ZETA, BET, VSM, and TGA analyses. The maximum adsorption of (5%)M/MOF(Cu-Ag)@CMC, (10%)M/MOF(Cu-Ag)@CMC, and (15%)M/MOF(Cu-Ag)@CMC were 94.23±2.89% (Adsorbent dosage: 20 mg, pH: 4, and AMD concentration: 100 µg/mL), 96.67±4.07% (Adsorbent dosage: 40 mg, pH: 4, and AMD concentration: 100 µg/mL), and 98.76±3.56% (Adsorbent dosage: 60 mg, pH: 3, and AMD concentration: 100 µg/mL), and Q_M obtained as 111 mg/g, 112 mg/g, and 113 mg/g in aquatic solution, respectively. Finally, the adsorption mechanism of AMD by magnetic nanocomposite beads was investigated with isotherms and adsorption kinetics, which showed that the prepared absorbents mostly follow the pseudo-second-order equation and the Langmuir equation, respectively, indicating the monolayer chemical interaction. Compared to other studies, these absorbents demonstrated relatively good efficiency.

近年来，利用基于金属有机骨架（MOFs）和天然聚合物的纳米复合材料去除水中污染物受到越来越多的关注。本文制备了一种阴离子磁性纳米复合吸附剂，并对其去除水溶液中的阳离子胺碘酮（AMD）进行了研究。首先，通过原位法制备磁性MOF，并采用羧甲基纤维素（CMC）作为ph敏感的中性聚合物涂层。采用FT-IR、XRD、SEM、EDX、AFM、DLS、ZETA、BET、VSM和TGA等分析手段对（X%）Fe3O4/ Cu-Ag @羧甲基纤维素纳米复合微珠(（X%)M/MOF(Cu-Ag)@CMC纳米复合微珠）的正确合成进行了表征。（5%）M/MOF(Cu-Ag)@CMC、（10%）M/MOF(Cu-Ag)@CMC和（15%）M/MOF(Cu-Ag)@CMC的最大吸附量分别为（94.23±2.89%）（吸附剂用量：20 mg， pH: 4， AMD浓度：100µg/mL）、（96.67±4.07%）（吸附剂用量：40 mg， pH: 4， AMD浓度：100µg/mL）和（98.76±3.56%）（吸附剂用量：60 mg， pH: 3， AMD浓度：100µg/mL）， QM在水溶液中的最大吸附量分别为111 mg/g、112 mg/g和113 mg/g。最后，通过等温线和吸附动力学研究了磁性纳米复合微珠对AMD的吸附机理，结果表明，制备的吸附剂大多遵循拟二阶方程和Langmuir方程，表明其存在单层化学相互作用。与其他研究相比，这些吸收剂显示出相对较好的效率。

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引用次数: 0

Surface modification of silver nanoparticles with self-assembled monolayers to mitigate electrochemical migration in fine-pitch interconnects 用自组装单层膜对银纳米粒子表面进行改性以减轻细间距互连中的电化学迁移

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2026-03-15 Epub Date: 2026-01-29 DOI: 10.1016/j.surfin.2026.108640

Chia-Hung Tsou, Wan-Hsuan Lin, Chien-Cheng Chiang, Fan-Yi Ouyang

This paper presents a surface modification method for silver (Ag) nanoparticles using self-assembled monolayers (SAMs) to mitigate electrochemical migration (ECM) in fine-pitch Ag interconnects under humid and biased conditions for electronic devices. SAMs are formed by immersing the samples in a 10 mM ethanolic solution of 1-dodecanethiol for varying durations. The SAM layers show good chemical stability after room-temperature storage for 72 h and under continuous electrical bias of 3 V for 1 h. In addition, the SAM-treated samples demonstrate a 3 to 5-fold improvement in ECM resistance compared to untreated counterparts, with the best performance observed after 18 hours of immersion. Surface analysis confirm the formation of Ag-SR bonding in chelating complexes on the Ag surface after SAM treatment. The neutral charge of the Ag-SR complex reduces its susceptibility to electric field in the aqueous environment, thereby lowering Ag solubility and increasing migration activation energy, which in turn enhances the ECM resistance of the SAM-treated samples. This approach offers a simple, low-cost, and scalable strategy for improving the reliability of printed metal interconnects in moisture-prone environments.

本文提出了一种利用自组装单层（SAMs）对银（Ag）纳米粒子进行表面改性的方法，以减轻电子器件在潮湿和偏置条件下细间距银互连中的电化学迁移（ECM）。通过将样品浸泡在10mm的1-十二烷基硫醇乙醇溶液中不同时间形成sam。在室温储存72小时和连续3 V偏置1小时后，SAM层表现出良好的化学稳定性。此外，与未处理的样品相比，经过SAM处理的样品的ECM抗性提高了3到5倍，浸泡18小时后表现出最佳性能。表面分析证实，经过SAM处理后，Ag表面的螯合物中形成了Ag- sr键。Ag- sr配合物的中性电荷降低了其在水环境中对电场的敏感性，从而降低了Ag的溶解度，增加了迁移活化能，从而增强了经过sam处理的样品的抗ECM能力。这种方法为提高易受潮环境中印刷金属互连的可靠性提供了一种简单、低成本和可扩展的策略。

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引用次数: 0

Effect of the etched pattern density on the thermal boundary conductance of diamond-copper composite materials 蚀刻图案密度对金刚石-铜复合材料热边界电导的影响

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2026-03-15 Epub Date: 2026-02-02 DOI: 10.1016/j.surfin.2026.108664

Wentao Liu , Zhiqiang Wang , Xue Li , Chao Tang , Yongwei Zhu , Jun Li

Optimising the interface microstructure is crucial for enhancing the thermal boundary conductance (TBC) of thermally conductive composites. This study employs non-equilibrium molecular dynamics simulations to compare the TBC between (100) and (111) diamond crystal planes and their copper substrates at different etched pattern densities. Through analysis of the phonon density of states, the physical mechanism responsible for the differences in TBC has been elucidated. The results indicate that the TBC significantly increases with the density of the etched patterns. Following complete etching, the TBC of diamond/copper interfaces on the (100) and (111) planes reached 2.41 times and 3.18 times that of the unetched interface, respectively. Phonon density of states analysis indicates that the interface etched pattern effectively promotes the migration of high-frequency phonons in diamond towards lower frequencies, thereby enhancing phonon coupling. In addition, the phonon reflection effect generated by the etched pattern further enhances the TBC. Upon reaching saturation, the subsequent increase in TBC primarily comes from the linear growth of the actual contact area. This paper elucidates the physical mechanism by which an etched pattern on the interface enhances thermal transport at the atomic scale, providing a theoretical basis for the design of high-performance thermal management composites.

优化界面微观结构是提高导热复合材料热边界导率的关键。本研究采用非平衡分子动力学模拟来比较（100）和（111）金刚石晶体平面及其铜衬底在不同蚀刻图案密度下的TBC。通过对态声子密度的分析，阐明了TBC差异的物理机制。结果表明，TBC随蚀刻图案密度的增加而显著增加。蚀刻完成后，（100）面和（111）面金刚石/铜界面的TBC分别达到未蚀刻界面的2.41倍和3.18倍。声子态密度分析表明，界面蚀刻图案有效地促进了金刚石中高频声子向低频的迁移，从而增强了声子耦合。此外，蚀刻图案产生的声子反射效应进一步增强了TBC。在达到饱和后，随后的TBC增加主要来自实际接触面积的线性增长。本文阐明了界面上蚀刻图案增强原子尺度热输运的物理机制，为高性能热管理复合材料的设计提供了理论依据。

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引用次数: 0

Exploring the geometrical, electronic and optical properties of low-miller index surfaces of TiO₂ in anatase phase: A DFT study 锐钛矿相tio2低米勒指数表面的几何、电子和光学性质探讨：DFT研究

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2026-03-15 Epub Date: 2026-02-07 DOI: 10.1016/j.surfin.2026.108708

Mostafa Torkashvand, Saeedeh Sarabadani Tafreshi

Titanium dioxide (TiO₂) is a widely studied semiconductor with diverse applications in photocatalysis, photovoltaics, and energy storage. However, a systematic understanding of how crystal phase and surface orientation affect its electronic and optical properties remains incomplete. This study addresses this gap by investigating the structural, electronic, and optical properties of TiO₂ polymorphs and low-index anatase surfaces using density functional theory (DFT).

We benchmarked anatase, rutile, and brookite phases using hybrid exchange-correlation functionals (B3LYP, PBE0, HSE06), and validated their electronic properties against experimental data. The HSE06 functional demonstrated superior accuracy in predicting band gaps and was therefore selected for surface calculations. Anatase, identified as the most photocatalytically active phase, was analyzed across seven low-Miller-index surfaces: (001), (010), (100), (101), (110), (011), and (111).

Surface energy calculations indicated that the (101) surface is thermodynamically the most stable. Band structure and density of states analyses revealed surface-dependent electronic properties, with band gaps ranging from 2.89 eV (111) to 3.40 eV (101). Optical properties, including absorption coefficient and dielectric response, also showed strong facet dependence. The (010) surface exhibited the highest absorption (∼6.9 × 10⁵ cm⁻¹ at 5.3 eV), while the (101) surface showed the highest extinction coefficient (∼1.25 at 4.3 eV).

This comprehensive analysis highlights the importance of surface orientation in modulating TiO₂ performance and provides atomistic insights for optimizing TiO₂-based materials in energy and photocatalytic applications.

二氧化钛（TiO 2）是一种被广泛研究的半导体，在光催化、光伏和储能方面有着广泛的应用。然而，晶体相和表面取向如何影响其电子和光学性质的系统理解仍然不完整。本研究通过使用密度泛函理论（DFT）研究TiO 2多晶和低指数锐钛矿表面的结构、电子和光学性质来解决这一空白。我们使用混合交换相关函数（B3LYP, PBE0, HSE06）对锐钛矿，金红石和板岩相进行了基准测试，并根据实验数据验证了它们的电子特性。HSE06函数在预测带隙方面表现出优异的准确性，因此被选择用于表面计算。锐钛矿被认为是最具光催化活性的相，在7个低米勒指数表面（001）、（010）、（100）、（101）、（110）、（011）和（111）上进行了分析。表面能计算表明（101）表面在热力学上最稳定。带结构和态密度分析揭示了表面相关的电子特性，带隙范围在2.89 eV（111）到3.40 eV（101）之间。光学性质，包括吸收系数和介电响应，也表现出很强的面依赖性。（010）表面的吸收系数最高（在5.3 eV时为~ 6.9 × 10 5 - cm⁻¹），而（101）表面的消光系数最高（在4.3 eV时为~ 1.25）。这项综合分析强调了表面取向在调节tio2性能中的重要性，并为优化tio2基材料在能源和光催化中的应用提供了原子性的见解。

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引用次数: 0

Vertically aligned composite aerogels with superhydrophilic/underwater superoleophobic wettability for efficient oil/water separation 具有超亲水/水下超疏油润湿性的垂直排列复合气凝胶，可实现高效的油水分离

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces

Pub Date : 2026-03-01 Epub Date: 2026-01-29 DOI: 10.1016/j.surfin.2026.108522

Jingjing Wang, Qingru Shi, Shuze Liu, Mengze Shi

Superwetting aerogels exhibit exceptional potential for oil/water separation. However, the creation of a facile strategy that simultaneously achieves robust mechanical performance and tailored surface wettability remains challenging. In this study, a novel composite aerogel with vertically oriented architecture was developed by integrating electrospun poly(vinyl alcohol)/polyacrylic acid nanofibers with carboxymethyl chitosan through a multi-technique approach. The fabrication process involved three key steps: electrospinning for nanofiber generation, directional freeze-casting for structural alignment, and chemical crosslinking for stabilization. Notably, the entire manufacturing workflow was conducted in an environmentally friendly manner, excluding the use of any organic solvents. The integration of PVA/PAA nanofibers significantly enhanced the mechanical performance of the composite aerogels, achieving a maximum compressive strength of 1.12 MPa. Due to inherent superhydrophilic nature and underwater superoleophobic characteristics, the composite aerogel achieved efficient separation of oil/water mixtures through gravity-induced filtration. In addition, the composite aerogel also proved effective in demulsifying surfactant-stabilized oil-in-water emulsions under gravity-driven conditions. Compared with the composite aerogel prepared without directional freeze-casting, the composite aerogel with vertically aligned structure exhibited distinct advantage in separation flux due to presence of vertically oriented channels.

超湿气凝胶在油水分离方面表现出非凡的潜力。然而，创造一种同时实现强大机械性能和定制表面润湿性的简单策略仍然具有挑战性。本研究通过多技术手段将静电纺聚乙烯醇/聚丙烯酸纳米纤维与羧甲基壳聚糖相结合，制备了具有垂直取向结构的新型复合气凝胶。制造过程包括三个关键步骤：静电纺丝生成纳米纤维，定向冷冻铸造结构排列，化学交联稳定。值得注意的是，整个制造流程以环保的方式进行，不使用任何有机溶剂。PVA/PAA纳米纤维的掺入显著提高了复合气凝胶的力学性能，最大抗压强度达到1.12 MPa。由于其固有的超亲水性和水下超疏油特性，复合气凝胶通过重力诱导过滤实现了油水混合物的高效分离。此外，复合气凝胶在重力驱动条件下对表面活性剂稳定的水包油乳状液的破乳效果也很好。与不进行定向冷冻铸造制备的复合气凝胶相比，垂直定向结构的复合气凝胶由于存在垂直定向通道，在分离通量上具有明显的优势。

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引用次数: 0