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Tunable sensing performance of BiSb monolayer for ethanol induced by strain: A DFT study 应变诱导的铋锑单层对乙醇的可调感应性能:DFT 研究
IF 5.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-13 DOI: 10.1016/j.surfin.2024.105109

Developing tunable gas sensors is pivotal for advancing the embodied perception of robots. In this study, first-principles calculations explore the adjustable sensing capabilities of BiSb monolayers towards ethanol gas under external biaxial and uniaxial strain. The results indicate a reduction in adsorption energy with increasing tensile strain in both biaxial and b-directional uniaxial conditions. Furthermore, strain effectively modulates the electronic structure of the adsorption system. Additionally, computed recovery times suggest that BiSb monolayers face significant challenges in ethanol gas desorption without strain, making them unsuitable for gas sensing under normal conditions. However, under strain, BiSb monolayers demonstrate potential as gas sensors for ethanol detection. These findings introduce novel avenues for enhancing the sensing performance of BiSb monolayers and underscore their prospective application as reversible sensors for ethanol detection.

开发可调节的气体传感器对于提高机器人的感知能力至关重要。在本研究中,第一原理计算探索了 BiSb 单层在外部双轴和单轴应变下对乙醇气体的可调感应能力。结果表明,在双轴和 b 向单轴条件下,随着拉伸应变的增加,吸附能量会降低。此外,应变还能有效调节吸附系统的电子结构。此外,计算的恢复时间表明,BiSb 单层在无应变的乙醇气体解吸过程中面临巨大挑战,因此不适合在正常条件下用于气体传感。然而,在应变条件下,BiSb 单层具有作为乙醇检测气体传感器的潜力。这些发现为提高溴化铋单层的传感性能提供了新的途径,并强调了它们作为乙醇检测可逆传感器的应用前景。
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引用次数: 0
Revolutionizing air pollution control: The role of single atom catalysts in mitigating emissions 彻底改变空气污染控制:单原子催化剂在减排中的作用
IF 5.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-13 DOI: 10.1016/j.surfin.2024.105066

This review provides a concise yet comprehensive exploration of single atom catalysts (SACs) in air pollution control. It begins with an overview of air pollution challenges and the emergence of SACs as a novel solution. The paper discusses the fundamentals of SACs, including their unique properties and the importance of surface engineering. Various synthesis strategies for SACs are examined, from wet-chemistry to electrochemical methods. The review also delves into the application of SACs in degrading harmful gases, treating volatile organic compounds, and reducing particulate matter. Additionally, it includes a life cycle assessment to evaluate the environmental impact of SACs. The paper concludes with a discussion on the challenges and future directions in the field, emphasizing the role of SACs in sustainable air quality management.

本综述简明而全面地探讨了单原子催化剂(SAC)在空气污染控制中的应用。文章首先概述了空气污染面临的挑战以及单原子催化剂作为一种新型解决方案的出现。论文讨论了 SAC 的基本原理,包括其独特性能和表面工程的重要性。论文探讨了 SAC 的各种合成策略,包括湿化学方法和电化学方法。综述还深入探讨了 SAC 在降解有害气体、处理挥发性有机化合物和减少颗粒物方面的应用。此外,论文还对 SAC 的生命周期进行了评估,以评价其对环境的影响。论文最后讨论了该领域的挑战和未来发展方向,强调了 SAC 在可持续空气质量管理中的作用。
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引用次数: 0
Flexible electrospun carbon nanofibers - Nickel disulfide@carbon nanofibers - Carbon nanofibers sandwich structure as binder-free anode for high performance lithium-ion batteries 柔性电纺碳纳米纤维 - 二硫化镍@碳纳米纤维 - 碳纳米纤维夹层结构作为高性能锂离子电池的无粘合剂负极
IF 5.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-12 DOI: 10.1016/j.surfin.2024.105104

People have recently shown increasing interest in wearable and flexible electronics. Due to their high electrical conductivity and flexibility, carbon nanofibers can be utilized for various flexible applications. However, pure carbon nanofibers have low capacity, which makes it challenging to achieve high capacity for flexible applications. Herein, sandwich-like nanofibers - nickel disulfide@carbon nanofibers - carbon nanofibers are obtained through a multi-step electrospinning process to serve as a flexible binder-free anode for lithium-ion batteries. This strategy stabilizes the structure well with two layers of carbon nanofibers, effectively accelerating the Li+diffusion and promoting the electrolyte infiltration. Accordingly, the electrode exhibits a discharge capacity of 551.8 mAh g-1 at 0.1 A g-1 after 100 cycles and achieves a discharge capacity of 523.8 mAh g-1 at 1 A g-1 after 1000 cycles, demonstrating excellent cyclic stability and high capacity for Li+ storage. The kinetic analysis also reveals that the sandwich structure provides a higher capacity contribution. This work introduces a novel approach for creating flexible binder-free anodes with high performance, effectively expanding the application of sulfides through electrospinning.

最近,人们对可穿戴和柔性电子产品的兴趣与日俱增。由于碳纳米纤维具有高导电性和柔韧性,因此可用于各种柔性应用。然而,纯碳纳米纤维的容量较低,这使得在柔性应用中实现高容量具有挑战性。本文通过多步电纺工艺获得了三明治状纳米纤维--二硫化镍@碳纳米纤维--碳纳米纤维,可用作锂离子电池的柔性无粘结剂负极。这种策略通过两层碳纳米纤维很好地稳定了结构,有效地加速了锂+的扩散并促进了电解液的渗透。因此,该电极在 0.1 A g-1 条件下循环 100 次后的放电容量为 551.8 mAh g-1,在 1 A g-1 条件下循环 1000 次后的放电容量为 523.8 mAh g-1,表现出卓越的循环稳定性和高锂离子存储容量。动力学分析还显示,夹层结构具有更高的容量贡献。这项工作介绍了一种新型方法,用于制造具有高性能的柔性无粘结剂阳极,通过电纺丝有效地扩大了硫化物的应用范围。
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引用次数: 0
Designing bipolar anodizing towards white anodic aluminum oxide (AAO) 面向白色阳极氧化铝 (AAO) 的双极阳极氧化设计
IF 5.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-12 DOI: 10.1016/j.surfin.2024.105103

Obtaining white anodic aluminum oxide (AAO) is a major challenge in the surface finishing industry. The present work presents a cost-effective route to design light-scattering morphologies through submicrometric hollows homogeneously dispersed in the depth of the oxide layer, created by localized hydrogen evolution. To this end, cathodic steps are added in alternance with anodic steps in a bipolar pulse anodizing process performed in 2 M sulfuric acid. The mechanisms of nucleation and growth of the targeted hollows within the AAO are highlighted by combining in situ electrochemical measurements and high magnification SEM observations. The aesthetic performances in terms of white color, evaluated by reflectance spectroscopy in comparison with a white reference, are directly related to the size, shape and distribution of the hollows, controlled by both the parameters of the cathodic step and the thickness of the unit anodic oxide layers.

获得白色阳极氧化铝(AAO)是表面处理行业的一大挑战。本研究提出了一种经济有效的方法,通过局部氢演化产生的均匀分布在氧化层深度的亚微米级空洞来设计光散射形态。为此,在 2 M 硫酸中进行的双极脉冲阳极氧化过程中,阴极步骤与阳极步骤交替进行。通过结合现场电化学测量和高倍扫描电镜观察,突出显示了 AAO 中目标空洞的成核和生长机制。通过反射光谱与白色参照物进行对比,评估了白色的美学性能,这与空洞的大小、形状和分布直接相关,而空洞的大小、形状和分布则受阴极步骤参数和单位阳极氧化层厚度的控制。
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引用次数: 0
Surface preparation by femtosecond laser - An adhesion strength perspective for suspension plasma sprayed ceramic coatings 飞秒激光表面制备--从附着强度角度看悬浮等离子喷涂陶瓷涂层
IF 5.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-12 DOI: 10.1016/j.surfin.2024.105084

Surface preparation is very important for the adhesion of thermal sprayed coatings. In this work, the effect of surface preparation on the adhesion strength of suspension plasma sprayed (SPS) Al2O3 coatings is investigated. Aluminum (Al-2024) substrates were micromachined by femtosecond laser (FSL) and also mechanically blasted by conventional grit blasting for surface preparation prior to SPS coating. Surface morphology results showed laser-induced periodic surface structures (LIPSS) produced by FSL, whereas grit blasting produced random irregularities with peaks and undercuts. Surface chemistry analysis showed that the FSL-prepared substrates were functionalized by -OH and O, while the grit-blasted substrates were not functionalized. The prepared substrates were coated by the SPS process under two spray conditions, where one condition was selected to produce a dense coating and the other condition was selected to produce a porous coating. The dense coating showed poor adhesion regardless of surface preparation, while the porous coating showed good adhesion for both grit-blasted and FSL-treated substrates. The adhesion strength of the porous coating was evaluated using the ASTM C-633 pull test protocol. A significant improvement (4.5 factors higher) in adhesion strength was achieved for the FSL-prepared substrates compared to the grit-blasted substrates. The improved adhesion of the FSL-prepared substrates was assessed by surface chemistry and surface morphology analyses of the prepared substrates, as well as by further analysis of the failed samples after the adhesion test and splat analysis. Results from this research showed that FSL has potential as an effective surface preparation technique for SPS.

表面处理对热喷涂涂层的附着力非常重要。在这项工作中,研究了表面处理对悬浮等离子喷涂(SPS)Al2O3 涂层附着强度的影响。在进行 SPS 涂层之前,对铝(Al-2024)基材采用飞秒激光(FSL)进行微加工,并采用传统的机械喷砂法进行表面处理。表面形貌结果显示,飞秒激光产生了激光诱导的周期性表面结构(LIPSS),而喷砂则产生了带有峰值和凹痕的随机不规则表面。表面化学分析显示,FSL 制备的基底被 -OH 和 O 功能化,而喷砂制备的基底未被功能化。制备好的基底在两种喷涂条件下通过 SPS 工艺进行涂覆,其中一种条件用于生产致密涂层,另一种条件用于生产多孔涂层。无论表面制备情况如何,致密涂层的附着力都很差,而多孔涂层对喷砂和 FSL 处理过的基底都有很好的附着力。使用 ASTM C-633 拉力测试协议对多孔涂层的附着强度进行了评估。与经过喷砂处理的基底相比,经过 FSL 处理的基底的附着强度有了明显提高(高出 4.5 倍)。通过对制备的基底进行表面化学和表面形态分析,以及对附着力测试和溅射分析后的失败样品进行进一步分析,评估了 FSL 制备的基底的附着力改进情况。研究结果表明,FSL 有潜力成为 SPS 的一种有效表面制备技术。
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引用次数: 0
Growth mechanism of Ge2Sb2Te5 thin films by atomic layer deposition supercycles of GeTe and SbTe 通过原子层沉积 GeTe 和 SbTe 超级循环生长 Ge2Sb2Te5 薄膜的机理
IF 5.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-12 DOI: 10.1016/j.surfin.2024.105101

The film with a composition close to Ge2Sb2Te5 was fabricated by the supercycle atomic layer deposition (ALD) of GeTe and SbTe, followed by tellurization annealing. Supercycle processes are widely used for thin film deposition of multicomponent materials and often exhibit non-ideal growth behavior. Since only in situ analysis can reveal the substrate-dependent growth behavior, we used in situ quartz crystal microbalance (QCM) to study the growth mechanism during ALD supercycle processes at 85 °C. GeTe grown on SbTe was more Te-deficient than continuously grown GeTe film. As a result, more Te-deficient Ge-Sb-Te films were formed than expected. By annealing in a Te ambient at 250 °C, the Te-deficient Ge-Sb-Te film was converted to the Ge0.23Sb0.23Te0.54 close to Ge2Sb2Te5 film, which had a high density equivalent to 95 % of the FCC structure of Ge2Sb2Te5. The film showed excellent conformality and uniform composition in a trench pattern, suggesting a uniform crystallization temperature of 118 °C at all locations.

通过 GeTe 和 SbTe 的超循环原子层沉积 (ALD),然后进行碲化退火,制备出了成分接近于 Ge2Sb2Te5 的薄膜。超循环工艺被广泛用于多组分材料的薄膜沉积,但往往表现出非理想的生长行为。由于只有原位分析才能揭示依赖于基底的生长行为,我们使用原位石英晶体微天平(QCM)研究了 85 ℃ ALD 超级循环过程中的生长机制。与连续生长的 GeTe 薄膜相比,生长在 SbTe 上的 GeTe 更缺 Te。因此,形成的缺 Te Ge-Sb-Te 薄膜比预期的要多。通过在 250 °C 的 Te 环境中退火,缺 Te 的 Ge-Sb-Te 薄膜被转化为接近 Ge2Sb2Te5 的 Ge0.23Sb0.23Te0.54 薄膜,其高密度相当于 Ge2Sb2Te5 FCC 结构的 95%。薄膜显示出极佳的保形性和均匀的沟槽状组成,表明所有位置的结晶温度均为 118 ℃。
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引用次数: 0
Investigation on Be, Mg, Ca, B, Ga, C, Si, and Ge atoms doped on Al (111) surface and their effect on oxygen adsorption: A first-principle calculation 研究铝 (111) 表面掺杂的 Be、Mg、Ca、B、Ga、C、Si 和 Ge 原子及其对氧气吸附的影响:第一原理计算
IF 5.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-12 DOI: 10.1016/j.surfin.2024.105075

Oxygen corrosion of the aluminum alloy has a substantial impact on the durability of engineering materials and equipment. To better understand how various alloy elements affect oxygen corrosion, we used first-principle DFT method to study the role of each given dopant atom (Be, Mg, Ca, B, Ga, C, Si, and Ge) in the formation of surface oxide film on the Al (111) surface, in the case replacing a surface Al atom. Our calculations show that the electron gain or loss abilities of these alloy elements differ from that of Al metal, with Be, B, C, and Si atoms tending to penetrate into the surface, Mg, Ca, and Ga atoms protruding, and Ge atom just embedded into the Al (111) surfaces. Additionally, the type of doping element at the Al (111) surface can greatly affect the O2 absorption, predicting that Ca-doped surface absorb the least amount of oxygen, followed by Si-doped surface, with Be-, Mg-, B-, Ga-, C-, and Ge-doped surfaces showing higher O2 absorption. Based on adsorption energy (Eads) and partial density of states (PDOS) analysis, we conclude that the doped Al (111) surfaces can make O2 adsorption different owing to the difference in electronic properties of the doping atoms. These insights draw a greater knowledge of the role of alloy elements in the oxygen corrosion of Al alloys, enabling guidance for designing more corrosion-resistant materials.

铝合金的氧腐蚀对工程材料和设备的耐用性有很大影响。为了更好地了解各种合金元素如何影响氧腐蚀,我们采用第一原理 DFT 方法研究了在替换表面 Al 原子的情况下,每个给定掺杂原子(Be、Mg、Ca、B、Ga、C、Si 和 Ge)在 Al (111) 表面形成表面氧化膜中的作用。我们的计算表明,这些合金元素的电子增益或损耗能力与金属铝不同,Be、B、C 和 Si 原子倾向于渗入表面,Mg、Ca 和 Ga 原子突出,而 Ge 原子只是嵌入铝(111)表面。此外,Al(111)表面掺杂元素的类型也会极大地影响氧气的吸收,预计掺杂 Ca 原子的表面吸收的氧气量最少,其次是掺杂 Si 原子的表面,而掺杂 Be、Mg、B、Ga、C 和 Ge 原子的表面则吸收较多的氧气。根据吸附能(Eads)和部分态密度(PDOS)分析,我们得出结论:由于掺杂原子的电子特性不同,掺杂铝(111)表面对氧气的吸附也不同。这些见解使我们对合金元素在铝合金氧腐蚀中的作用有了更深入的了解,从而为设计更耐腐蚀的材料提供了指导。
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引用次数: 0
Optimizing antibacterial photodynamic theraphy of biocompatible ZnO/Ag2O p-n heterojunction: In vitro and in silico study 优化生物相容性 ZnO/Ag2O p-n 异质结的抗菌光动力疗法:体外和硅学研究
IF 5.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-12 DOI: 10.1016/j.surfin.2024.105096

Overuse of antibiotics has reduced effective medications, requiring research to combat drug-resistant bacteria and superbugs. This work explores the synthesis of a p-n junction ZnO/Ag2O composite for antibacterial photodynamic therapy. The as-prepared sample was thoroughly characterized using optical and structural analyses, scanning and transmission electron microscopy, and X-ray photoelectron spectroscopy. Our ZnO/Ag2O composite outperformed pristine ZnO in deactivating bacterial while also demonstrating high biocompatibility with normal cells. In silico molecular docking demonstrates that ZnO/Ag2O composite has a strong binding affinity for bacteria proteins, which exhibits great antibacterial activity against E. coli and S. aureus.

抗生素的过度使用降低了药物的有效性,因此需要开展研究来对抗耐药细菌和超级细菌。这项研究探索了用于抗菌光动力疗法的 p-n 结氧化锌/氧化银复合材料的合成。利用光学和结构分析、扫描和透射电子显微镜以及 X 射线光电子能谱对制备的样品进行了全面表征。我们的氧化锌/氧化银复合材料在灭活细菌方面的性能优于原始氧化锌,同时还表现出与正常细胞的高度生物相容性。硅学分子对接表明,氧化锌/氧化银复合材料与细菌蛋白质有很强的结合亲和力,对大肠杆菌和金黄色葡萄球菌有很强的抗菌活性。
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引用次数: 0
Enhancing durability of superhydrophobic surfaces via nanoparticle-induced bipolar interface effects and micro-nano composite structures: A femtosecond laser and chemical modification approach 通过纳米粒子诱导的双极界面效应和微纳米复合结构提高超疏水表面的耐久性:飞秒激光和化学修饰方法
IF 5.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-12 DOI: 10.1016/j.surfin.2024.105094

Superhydrophobic coatings are vital in energy, aerospace, and chemical engineering, while their complex preparation and limited durability hinder widespread application. Therefore, inspired by the unique structures of hydrophobic cotton surfaces and mosquito eyes in nature, a durable aluminum alloy superhydrophobic surface is developed using a combination of femtosecond laser and chemical modification methods. Initially, porous microneedle micro-nanostructures are ablated on the surface of the aluminum alloy via femtosecond laser technology. Then, epoxy resin modified with γ-aminopropyl triethoxysilane (KH550) forms a covalently bonded intermediate layer. Finally, biphasic silicon dioxide (BP-SiO2) nanoparticles modified by hexadecyltrimethoxysilane (HDTMS) are used to construct the top hydrophobic layer. The covalent interface interactions between the aluminum alloy substrate and the intermediate layer, as well as between the intermediate layer and the top layer, significantly enhance the durability of the superhydrophobic surface. The prepared F-M@KH-EP/BP-SiO2 coating exhibits outstanding superhydrophobic properties, with a water contact angle (CA) as high as 168.56° and a sliding angle (SA) as low as 1.52° More encouragingly, the composite coating maintains its excellent water resistance even when subjected to harsh mechanical durability damage, including sandpaper wear, tape stripping tests, water drop and sand impact tests. Moreover, the prepared coatings maintain distinguished non-wettability in harsh operating conditions such as corrosive liquid environments, ultraviolet radiation, ultrasonic vibration, etc. Additionally, the coating demonstrates remarkable self-cleaning properties. Superhydrophobic surface durability is significantly enhanced by combining nanoparticle-induced bipolar interface effect and micro-nano structures. These findings provide theoretical reference for the design and application of durable superhydrophobic coatings.

超疏水涂层在能源、航空航天和化学工程领域至关重要,但其复杂的制备工艺和有限的耐久性阻碍了其广泛应用。因此,受自然界中疏水性棉花表面和蚊子眼睛独特结构的启发,我们采用飞秒激光和化学修饰相结合的方法,开发了一种耐用的铝合金超疏水性表面。首先,通过飞秒激光技术在铝合金表面烧蚀出多孔微针微纳米结构。然后,用γ-氨丙基三乙氧基硅烷(KH550)改性的环氧树脂形成共价键中间层。最后,使用经十六烷基三甲氧基硅烷(HDTMS)修饰的双相二氧化硅(BP-SiO2)纳米粒子构建顶部疏水层。铝合金基底与中间层之间以及中间层与顶层之间的共价界面相互作用显著提高了超疏水表面的耐久性。制备的 F-M@KH-EP/BP-SiO2 涂层具有出色的超疏水性能,水接触角(CA)高达 168.56°,滑动角(SA)低至 1.52°。 更令人鼓舞的是,即使在恶劣的机械耐久性破坏条件下,包括砂纸磨损、胶带剥离测试、水滴测试和沙粒冲击测试,复合涂层仍能保持出色的防水性能。此外,制备的涂层还能在腐蚀性液体环境、紫外线辐射、超声波振动等恶劣工作条件下保持出色的非润湿性。此外,涂层还具有显著的自清洁性能。通过结合纳米粒子诱导的双极界面效应和微纳结构,超疏水表面的耐久性得到了显著增强。这些发现为耐用超疏水涂层的设计和应用提供了理论参考。
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引用次数: 0
Stable low friction of sp2 nanocrystallited carbon films in different vacuum pressures 不同真空压力下 sp2 纳米晶碳薄膜的稳定低摩擦性
IF 5.7 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-11 DOI: 10.1016/j.surfin.2024.105095

This study reported the stable low friction of sp2 nanocrystallited carbon films in vacuum environment. Carbon film with larger sp2 nanocrystallites size demonstrated consistently low friction in different vacuum pressures. The lowest friction coefficient arrived 0.018 at 10–6 Pa with a long stable sliding cycles. The mechanisms were ascribed to the stable contact interfaces formed by the rapidly transferred sp2 nanocrystallites and the oxidation passivation layer. The low shear force at the nanocrystallited interface reduced the friction and the oxidation passivation promised the stabilization of interface. Carbon film with smaller sp2 nanocrystallite size only achieved low friction of 0.023 at 10–6 Pa, and the film exhibited high friction at 10-1∼10-3 Pa due to the insufficient passivation and large dangling bonds. As pure carbon film, sp2 nanocrystallited carbon films offer broadly application possibilities for vacuum micro-/nano- devices.

这项研究报告了 sp2 纳米晶碳薄膜在真空环境中稳定的低摩擦性。在不同的真空压力下,sp2 纳米晶粒尺寸较大的碳膜表现出稳定的低摩擦性。在 10-6 Pa 时,摩擦系数最低,为 0.018,且稳定滑动周期长。其机理可归结为快速转移的 sp2 纳米晶粒和氧化钝化层形成了稳定的接触界面。纳米晶界面上的低剪切力降低了摩擦力,而氧化钝化层则保证了界面的稳定。sp2纳米晶粒尺寸较小的碳膜在10-6 Pa时的摩擦力仅为0.023,而在10-1∼10-3 Pa时,由于钝化不充分和悬空键较大,碳膜表现出较高的摩擦力。作为纯碳薄膜,sp2 纳米晶碳薄膜为真空微/纳米器件提供了广泛的应用可能性。
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引用次数: 0
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