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Modulating properties of graphene/h-BN heterostructures by applying strain or external electric fields: an insight into first-principles calculations 施加应变或外电场的石墨烯/h-BN异质结构的调制特性:对第一性原理计算的洞察
IF 6.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-07 DOI: 10.1016/j.apsusc.2026.166213
Aoxin Gao, Binghui Chen, Guodong Cui, Lin Zhang
Based on first-principles calculations incorporating van der Waals corrections, this work systematically investigates the structural, thermal, and mechanical properties of graphene/h-BN heterostructures with different stacking configurations. Among three representative stacking configurations including (αB, βH), (αN, βH), and (αB, βN), the (αB, βH) exhibits the highest thermodynamic, dynamical, and mechanical stability. Then, we separately evaluate the modulation of their electronic structures as well as properties related to electronic transportation or optical absorption under tension or external electric fields, elucidating strain-governed transport variations or electric-field-induced optical response tuning. The results show that under tension, the bandgap evolution differs markedly between the elastic and plastic deformation regimes. Meanwhile, strain significantly enhances the anisotropy of electronic states, enabling direction-dependent effective-mass modulation and carrier mobility. Under externally applied electric fields, the stacking configurations exhibit different band-structure responses, originating from field-driven modulation of the interlayer potential and charge redistribution. Moreover, the heterostructures indeed exhibit excellent optical absorption from the near-infrared to the far-ultraviolet region, with the external electric field enabling controllable spectral tuning. Overall, this work elucidates the fundamental mechanisms underlying independent multi-field tuning in graphene/h-BN heterostructures, providing essential theoretical guidance for their application in high-performance electronic and tunable optoelectronic devices.
基于结合范德华修正的第一性原理计算,本研究系统地研究了具有不同堆叠构型的石墨烯/h-BN异质结构的结构、热性能和力学性能。在(αB, βH)、(αN, βH)和(αB, βN) 3种具有代表性的构型中,(αB, βH)表现出最高的热力学、动力学和力学稳定性。然后,我们分别评估了它们的电子结构的调制以及在张力或外电场下与电子输运或光吸收相关的性质,阐明了应变控制的输运变化或电场诱导的光响应调谐。结果表明,在拉伸作用下,带隙的演化在弹性变形和塑性变形状态下有显著差异。同时,应变显著增强了电子态的各向异性,实现了方向相关的有效质量调制和载流子迁移率。在外加电场作用下,由于层间电位的场驱动调制和电荷的重分布,各层的叠加构型表现出不同的带结构响应。此外,异质结构确实表现出优异的近红外到远紫外区域的光吸收,外电场使光谱调谐可控。总的来说,这项工作阐明了石墨烯/h-BN异质结构中独立多场调谐的基本机制,为其在高性能电子和可调谐光电器件中的应用提供了必要的理论指导。
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引用次数: 0
Corrigendum to “Dual-sensitizer Nd3+/Yb3+ upconversion-enhanced photocatalysis over NaLuF4:Yb:Ho/NaLuF4:Yb:Nd@TiO2 under visible and NIR light”. [Appl. Surf. Sci. (2025) 725, 165812] “双增敏剂Nd3+/Yb3+上转换增强光催化NaLuF4:Yb:Ho/NaLuF4:Yb:Nd@TiO2在可见光和近红外光下”的勘误表。(达成。冲浪。科学。(2025) 725, 165812]
IF 6.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-07 DOI: 10.1016/j.apsusc.2026.166202
Joanna Nadolna, Ruotian Chen, Pawel Mazierski, Zhishun Wei, Tomasz Grzyb, Patrycja Szwedowska, Prajakta Kokate, Keshav Dani
The authors regret that the name of one of the authors was incorrectly published as Routian Chen. The correct author name is Ruotian Chen. The authors would like to apologise for any inconvenience caused
作者对其中一位作者的名字被错误地发表为陈若天感到遗憾。正确的作者是陈若天。对于由此造成的不便,作者表示歉意
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引用次数: 0
Achieving near-zero wear on the surface of DLC coatings with GO@Ce-MOF solid–liquid composite superlubrication system 采用GO@Ce-MOF固液复合超润滑系统实现DLC涂层表面近零磨损
IF 6.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-07 DOI: 10.1016/j.apsusc.2026.166232
Jialong Shi, Haijie Chen, Sijia Chen, Xiaolong Liu, Dapeng Feng, Zhiwen Zheng, Dan Qiao
The development of advanced lubrication technologies is essential for enhancing energy efficiency, reducing environmental impact, and improving mechanical durability. In this study, a high-performance lubrication system tailored for diamond-like carbon (DLC) coatings is designed, employing graphene oxide-functionalized cerium-based metal–organic framework (GO@Ce-MOF) composites as nano-additive in an aqueous polyethylene glycol (PEG) solution. The GO@Ce-MOF hybrids were synthesized via electrostatic self-assembly, demonstrating outstanding tribological characteristics with an exceptionally low coefficient of friction (COF ≈ 0.004) and minimal wear on DLC substrates. Post-friction analysis confirmed that the structural integrity of the DLC coating remained unimpaired, with wear predominantly localized on the opposing steel balls. A bilayer tribofilm, approximately 45.5 nm thick and composed of metal oxides and amorphous carbon, formed on the steel surface, facilitating a transition to carbon/carbon friction interfaces. The rod-like architecture of the cerium-based metal–organic framework (Ce-MOF), encapsulated by layered graphene oxide (GO), synergistically contributed to reduced rolling friction and provided carbonaceous precursors for in situ tribofilm formation. This solid–liquid lubrication synergy enabled superlubricity and near-zero wear. The findings demonstrate a novel strategy for promoting in situ growth of carbonaceous tribofilms on dual friction interfaces, offering transformative potential for sustainable lubrication of advanced coating materials.
先进润滑技术的发展对于提高能源效率、减少环境影响和提高机械耐久性至关重要。在这项研究中,采用氧化石墨烯功能化铈基金属有机框架(GO@Ce-MOF)复合材料作为纳米添加剂,在水聚乙二醇(PEG)溶液中设计了一种专为类金刚石(DLC)涂层量身定制的高性能润滑系统。通过静电自组装合成GO@Ce-MOF杂化材料,具有优异的摩擦学特性,摩擦系数极低(COF≈0.004),对DLC基板的磨损极小。摩擦后分析证实,DLC涂层的结构完整性没有受到损害,磨损主要集中在相对的钢球上。在钢表面形成了厚度约为45.5 nm的双层摩擦膜,由金属氧化物和非晶碳组成,有利于过渡到碳/碳摩擦界面。铈基金属有机框架(Ce-MOF)的棒状结构被层状氧化石墨烯(GO)包裹,协同作用有助于减少滚动摩擦,并为原位摩擦膜的形成提供碳质前体。这种固液润滑协同作用实现了超润滑和近乎零磨损。这一发现证明了一种促进双摩擦界面上碳质摩擦膜原位生长的新策略,为先进涂层材料的可持续润滑提供了变革潜力。
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引用次数: 0
FeNi2S4/NF photoelectrocatalytic system for high-efficiency tetracycline degradation: mechanistic elucidation and ecotoxicological profiling FeNi2S4/NF光电催化系统高效降解四环素:机理解析和生态毒理学分析
IF 6.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-07 DOI: 10.1016/j.apsusc.2026.166214
Qiuyu Su, Jiajun Huang, Yanhua Song, Wei Teng
Tetracycline (TC) antibiotics pose ecological risks and contribute to the spread of drug resistance due to their difficult degradation and incomplete treatment, which leaves residues in the environment. Therefore, efficient degradation technologies must be developed urgently. Photoelectrocatalysis (PEC) technology is an environmentally friendly advanced oxidation process with great potential for treating such pollutants in water treatment. In this study, FeNi2S4/NF photoanode material was successfully prepared through a two-step hydrothermal method. The material showed excellent catalytic activity in the photoelectrocatalytic system. The removal rate of TC was as high as 98.8% within 1 h, and the degradation efficiency only decayed by 1% after five consecutive cycles, demonstrating excellent structural stability. In response to the lack of sufficient empirical evidence on the transformation mechanisms of TC degradation intermediates and their ecotoxicity, this study systematically elucidated the TC degradation pathway and comprehensively evaluated the ecotoxicological impact of the intermediates. Furthermore, the antimicrobial characteristics of FeNi2S4/NF were extensively investigated to assess its multifunctional properties. The results demonstrated that this photocatalyst has considerable potential for application in the domains of advanced water treatment purification and environmental remediation.
四环素类抗生素由于难以降解和处理不彻底,在环境中留下残留物,造成生态风险,并有助于耐药性的传播。因此,迫切需要开发高效的降解技术。光电催化(PEC)技术是一种环境友好的高级氧化工艺,在水处理中具有很大的潜力。本研究通过两步水热法制备了FeNi2S4/NF光阳极材料。该材料在光电催化体系中表现出优异的催化活性。在1 h内对TC的去除率高达98.8%,连续5次循环后降解效率仅衰减1%,具有良好的结构稳定性。针对TC降解中间体转化机制及其生态毒性缺乏足够的经验证据,本研究系统阐述了TC降解途径,并对中间体的生态毒理学影响进行了综合评价。此外,对FeNi2S4/NF的抗菌特性进行了广泛的研究,以评估其多功能特性。结果表明,该光催化剂在深度水处理净化和环境修复领域具有很大的应用潜力。
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引用次数: 0
Interstitial boron-driven Pt surface strain for durable methylcyclohexane dehydrogenation 持久甲基环己烷脱氢的间隙硼驱动Pt表面应变
IF 6.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-07 DOI: 10.1016/j.apsusc.2026.166234
ByeongJo Shim, K.C. Bhamu, Sojin Hong, Min Gyu Kim, Dongjun Kim, NaHyeon Hong, Jungwon Park, Sung Gu Kang, Chang Won Yoon
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引用次数: 0
Dual interface confinement engineering via physical and chemical synergistic effects for ultrastable SrWO4/MAPbBr3@MS-4A composites 基于物理和化学协同效应的超稳定SrWO4/MAPbBr3@MS-4A复合材料双界面约束工程
IF 6.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-07 DOI: 10.1016/j.apsusc.2026.166233
Jian Ma, Shihao Dong, Guofu Wei, Peng Liu, Mingdong Zhou, Yan Xu
The Interface confinement strategy is crucial for achieving highly stable and enhanced photoluminescence in lead halide perovskite nanocrystals and expanding their optoelectronic applications. A dual-interface confinement strategy combining physical and chemical approaches was proposed to construct ternary SrWO4/MAPbBr3@MS-4A. Specifically, epitaxial growth of MAPbBr3 quantum dots (QDs) on lattice-matched SrWO4 was achieved within the channels of molecular sieve 4A (MS-4A). Benefiting from the porous confinement of MS-4A and surface defect passivation by SrWO4, the composites exhibit significantly enhanced photoluminescence along and high stability against ultraviolet (UV) irradiation, water, and heat. SrWO4/MAPbBr3@MS-4A exhibits temperature-dependent fluorescence intensity and peak shift, which respectively enable it to serve as a dual-mode optical thermometer with a maximum relative temperature sensitivity of 3.94% K⁻1. Furthermore, white LEDs fabricated with the composite achieve a high luminous efficiency of 37.12 lm·W−1, a correlated color temperature (CCT) of 8077 K, and a wide color gamut covering 102.5% of the NTSC standard. The WLED devices show excellent stability under long-term operation and high current. This work provides a simple and green approach for assembling lattice-matched multicomponent perovskite composites, achieving enhanced photoluminescence and stability for diverse optical applications.
界面约束策略对于实现卤化铅钙钛矿纳米晶体的高稳定和增强光致发光以及扩大其光电应用至关重要。提出了一种物理和化学相结合的双界面约束策略来构建三元SrWO4/MAPbBr3@MS-4A。具体来说,MAPbBr3量子点(QDs)在晶格匹配的SrWO4上实现了在分子筛4A (MS-4A)通道内的外延生长。得益于MS-4A的多孔约束和SrWO4的表面缺陷钝化,该复合材料具有显著增强的光致发光性能和高的抗紫外线、水和热稳定性。SrWO4/MAPbBr3@MS-4A表现出温度依赖的荧光强度和峰移,使其能够作为双模光学温度计,最大相对温度灵敏度为3.94% K - 1。此外,用该复合材料制备的白光led的发光效率为37.12 lm·W−1,相关色温(CCT)为8077 K,色域宽覆盖NTSC标准的102.5%。WLED器件在长期工作和大电流下均表现出优异的稳定性。这项工作为组装晶格匹配的多组分钙钛矿复合材料提供了一种简单而绿色的方法,在各种光学应用中实现了增强的光致发光和稳定性。
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引用次数: 0
Defect-amplified selective photocatalysis for enhanced phenol degradation over glucose on sulfuric-acid-treated g-C3N4 在硫酸处理的g-C3N4上,缺陷放大选择性光催化增强苯酚对葡萄糖的降解
IF 6.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-07 DOI: 10.1016/j.apsusc.2026.166235
Naoko Taki, Kio Kawakatsu, Mana Akita, Yuma Uesaka, Tiangao Jiang, Shanhu Liu, Sho Usuki, Kazuya Nakata
Molecularly selective photocatalysis is essential for advanced water purification that targets specific pollutants while preserving coexisting beneficial substances. In a significant departure from the conventional view of graphitic carbon nitride (g-C3N4, GCN) as a non-selective photocatalyst, this study first reveals an “unrecognized intrinsic selectivity” of GCN for phenol degradation over glucose. To maximize this latent potential, we developed a “defect-amplified” strategy using sulfuric acid treatment to introduce precise nitrogen vacancies (GCN-S). Our results demonstrate a dramatic amplification of selectivity: while pristine GCN shows only marginal preference, the defect-engineered GCN-S achieves an exceptional 87.5% phenol degradation with minimal glucose loss (∼8.6%), representing a nearly 10-fold increase in selective performance. Mechanistic analysis confirms that nitrogen defects play a crucial role in promoting the generation of superoxide radicals, which are identified as the primary active species for phenol decomposition, while simultaneously suppressing the pathways that lead to glucose degradation. By establishing the novel concept of “defect-amplified selective photocatalysis,” this work provides a transformative paradigm for designing next-generation, high-selectivity photocatalysts for sophisticated environmental applications.
分子选择性光催化是必要的先进的水净化,目标特定的污染物,同时保留共存的有益物质。与以往认为石墨氮化碳(g-C3N4, GCN)是一种非选择性光催化剂的观点不同,本研究首次揭示了GCN对苯酚在葡萄糖上的降解具有“未被认识的内在选择性”。为了最大限度地发挥这种潜在的潜力,我们开发了一种“缺陷放大”策略,使用硫酸处理来引入精确的氮空位(GCN-S)。我们的研究结果证明了选择性的显著放大:虽然原始GCN只显示出边际偏好,但缺陷工程的GCN- s实现了87.5%的苯酚降解,葡萄糖损失最小(约8.6%),代表了选择性性能增加了近10倍。机制分析证实,氮缺陷在促进超氧自由基的产生中起着至关重要的作用,超氧自由基被确定为苯酚分解的主要活性物质,同时抑制导致葡萄糖降解的途径。通过建立“缺陷放大选择性光催化”的新概念,这项工作为设计用于复杂环境应用的下一代高选择性光催化剂提供了一种变革性范例。
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引用次数: 0
Effects of graphene and α-Al2O3 nano-additives on the fretting wear behavior of MAO coatings on Ti6Al4V alloy: a comparison of self-lubrication and hardness-enhancement strategies 石墨烯和α-Al2O3纳米添加剂对Ti6Al4V合金MAO涂层微动磨损行为的影响:自润滑和硬度增强策略的比较
IF 6.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-07 DOI: 10.1016/j.apsusc.2026.166212
Zhangyue Qin, Yali Zhang, Xiaogang Zhang, Xinlu Yuan, Zhongmin Jin
Fretting wear of Ti6Al4V alloy for femoral stems in artificial hip joints is a major contributor to prosthesis loosening and subsequent revision surgeries. Micro-arc oxidation (MAO) emerges as a feasible and highly promising surface modification technique to mitigate this problem. In recent years, two key optimization strategies have been proposed to enhance wear resistance of MAO coatings: incorporating self-lubricating and high-hardness nanomaterials. However, existing studies have focused on sliding wear, while the effects of such nano-additives on fretting wear behavior of MAO coatings remain unclear. In this study, self-lubricating graphene (G) and high-hardness alumina (Al2O3) nanomaterials were incorporated into MAO coatings on Ti6Al4V alloy. The fretting wear behaviors of conventional, G-reinforced, and Al2O3-reinforced coatings under various fretting regimes were systematically investigated, and optimization mechanisms were elucidated. The results revealed that both graphene and alumina significantly enhanced coatings’ fretting wear resistance. The optimization mechanism of graphene was primarily manifested in promoting lubrication. During debris generation, pore compression, and coating damage, graphene progressively transferred and dispersed throughout the wear region, forming a smooth and uniform lubricating film on the coating surface. In contrast, alumina markedly improved coating hardness by bearing load, reinforcing bonding, and filling pores, thereby enhancing wear resistance. Notably, under the mixed fretting regime (MFR) and gross slip regime (GSR), G-reinforced coatings exhibited the lowest friction coefficient due to excellent lubricating ability. Nevertheless, across all fretting regimes, Al2O3-reinforced coatings exhibited the lowest wear rate due to superior fatigue resistance. Overall, alumina demonstrated more pronounced improvement and greater potential than graphene.
人工髋关节股骨柄Ti6Al4V合金微动磨损是导致假体松动和后续翻修手术的主要原因。微弧氧化(MAO)是一种可行且极具前景的表面改性技术。近年来,人们提出了两种提高MAO涂层耐磨性的关键优化策略:加入自润滑和高硬度纳米材料。然而,现有的研究主要集中在滑动磨损上,而这些纳米添加剂对MAO涂层微动磨损行为的影响尚不清楚。本研究将自润滑石墨烯(G)和高硬度氧化铝(Al2O3)纳米材料加入到Ti6Al4V合金的MAO涂层中。系统研究了不同微动状态下普通涂层、g增强涂层和al2o3增强涂层的微动磨损行为,并阐明了微动磨损的优化机理。结果表明,石墨烯和氧化铝均显著增强了涂层的微动耐磨性。石墨烯的优化机理主要表现在促进润滑方面。在碎屑产生、孔隙压缩和涂层损伤过程中,石墨烯在整个磨损区逐渐转移和分散,在涂层表面形成光滑均匀的润滑膜。相比之下,氧化铝通过承载载荷、增强结合、填充孔隙等方式显著提高涂层硬度,从而提高耐磨性。值得注意的是,在混合微动状态(MFR)和总滑移状态(GSR)下,g增强涂层由于具有优异的润滑性能,其摩擦系数最低。然而,在所有的微动状态下,由于优异的抗疲劳性能,al2o3增强涂层的磨损率最低。总体而言,氧化铝表现出比石墨烯更明显的改进和更大的潜力。
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引用次数: 0
Synergistic modification of g-C3N4-based photocatalysts with MnCo2O4 and carbon dots for optimizing multiple processes in photocatalytic H2 production MnCo2O4与碳点协同改性g- c3n4基光催化剂以优化光催化制氢的多个工艺
IF 6.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-06 DOI: 10.1016/j.apsusc.2026.166215
Jialin Lu, Jiazheng Zhang, Daokui Yang, Zhanlong Song, Wenlong Wang, Yibo Gao, Yanpeng Mao
{"title":"Synergistic modification of g-C3N4-based photocatalysts with MnCo2O4 and carbon dots for optimizing multiple processes in photocatalytic H2 production","authors":"Jialin Lu, Jiazheng Zhang, Daokui Yang, Zhanlong Song, Wenlong Wang, Yibo Gao, Yanpeng Mao","doi":"10.1016/j.apsusc.2026.166215","DOIUrl":"https://doi.org/10.1016/j.apsusc.2026.166215","url":null,"abstract":"","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"92 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2026-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146134598","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Dual anion induced amorphous-crystalline CoNi-P-B heterojunctions for bifunctional water splitting electrocatalyst 双阴离子诱导的非晶CoNi-P-B异质结双功能水分解电催化剂
IF 6.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-06 DOI: 10.1016/j.apsusc.2026.166152
Jiale Wu, Kaizhao Wang, Zhaowei Sun, Kaijun Wang, Jian Wang, Junkai Li, Yafei Wang, Jin Hu, Shizhao Xiong
{"title":"Dual anion induced amorphous-crystalline CoNi-P-B heterojunctions for bifunctional water splitting electrocatalyst","authors":"Jiale Wu, Kaizhao Wang, Zhaowei Sun, Kaijun Wang, Jian Wang, Junkai Li, Yafei Wang, Jin Hu, Shizhao Xiong","doi":"10.1016/j.apsusc.2026.166152","DOIUrl":"https://doi.org/10.1016/j.apsusc.2026.166152","url":null,"abstract":"","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"9 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2026-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146134600","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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