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Insight into Nanobubble-Enhanced Flotation Separation of Microfine Ilmenite from Forsterite: Selective Adhesion and Hydrophobic Interaction Optimization. 纳米气泡强化微细钛铁矿与橄榄石浮选分离的研究:选择性粘附与疏水相互作用优化。
IF 3.9 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-05 DOI: 10.1021/acs.langmuir.5c06561
Fanfan Zhang, Xiaoman Wang, Huaiyao Zhang, Wanchen Dong, Yamin Kang, Kejun Bi, Guixia Fan, Yijun Cao

The flotation process of low-grade ilmenite faces considerable challenges, primarily due to its small particle size and large specific surface area. The introduction of nanobubbles (NBs) offers an effective approach to enhancing the flotation of fine particles. In this study, NBs produced via hydrodynamic cavitation were introduced into the flotation of -20 μm ilmenite. The results showed that NBs significantly enhanced ilmenite flotation and extended the recovery difference between ilmenite and forsterite to 49.37% at a 20 mg/L collector. NBs selectively adhered on the ilmenite surface and enhanced the hydrophobic interaction between ilmenite surfaces in the presence of collector, thereby improving the flotation performance of microfine ilmenite.

低品位钛铁矿的浮选工艺面临着相当大的挑战,主要是由于其粒度小,比表面积大。纳米气泡的引入为提高细颗粒的浮选性能提供了有效途径。将流体动力空化产生的铌矿引入-20 μm钛铁矿浮选中。结果表明:在捕收剂浓度为20 mg/L时,NBs显著增强了钛铁矿的浮选效果,将钛铁矿与森林石的回收率差扩大到49.37%;捕收剂存在时,NBs选择性粘附在钛铁矿表面,增强了钛铁矿表面间的疏水相互作用,从而改善了微细粒钛铁矿的浮选性能。
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引用次数: 0
Adsorptive Characteristics of an HfSe2 Monolayer Functionalized with Metal Oxides (ZnO, TiO2) for Sensing Transformer-Oil-Dissolved Gases (CO, H2, CH4, C2H2, C2H4). 金属氧化物(ZnO, TiO2)功能化的HfSe2单层传感变压器油溶气体(CO, H2, CH4, C2H2, C2H4)的吸附特性
IF 3.9 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-05 DOI: 10.1021/acs.langmuir.5c06696
Feng Yang, Yukang Li, Yingang Gui, Jiagui Tao, Jitao Zhang, Qingfang Zhang, Lingna Xu

Utilizing density functional theory (DFT) computational techniques, this paper examines how dissolved gases (CO, H2, CH4, C2H2, and C2H4) in transformer oil adhere to HfSe2 monolayers enhanced with metal oxides (ZnO, TiO2). The results demonstrate that the pristine HfSe2 monolayer exhibits weak physisorption for all five gases, characterized by small adsorption energies and long adsorption distances. Upon modification with ZnO and TiO2, the adsorption performance improves significantly, particularly for CO, C2H2, and C2H4. These improvements are reflected in stronger adsorption energies, reduced adsorption distances, and increased charge transfer, indicating stronger interactions and, in some cases, chemisorption. Among the two modified systems, ZnO-HfSe2 demonstrates superior gas sensing potential compared to that of TiO2-HfSe2. The adsorption capacity follows the order C2H4 > C2H2 > CO > CH4 > H2 for ZnO-HfSe2 and C2H2 > C2H4 > CO > CH4 > H2 for TiO2-HfSe2. Analysis of the electronic properties reveals that ZnO modification enhances electrical conductivity, while TiO2 modification reduces it. Recovery time analysis suggests that both modified materials are unsuitable for H2 and CH4 detection due to their extremely short recovery times. However, they are promising candidates for CO, C2H2, and C2H4 sensing, with recovery times that can be optimized by adjusting the temperature. This study offers theoretical foundations for creating advanced gas sensors that utilize metal-oxide-modified HfSe2 to identify dissolved gases present in transformer oil.

利用密度泛函理论(DFT)计算技术,本文研究了变压器油中的溶解气体(CO, H2, CH4, C2H2和C2H4)如何粘附在金属氧化物(ZnO, TiO2)增强的HfSe2单层上。结果表明,原始的HfSe2单层对5种气体均表现出弱的物理吸附,吸附能小,吸附距离长。经ZnO和TiO2改性后,吸附性能显著提高,特别是对CO、C2H2和C2H4的吸附性能。这些改进反映在更强的吸附能、更短的吸附距离和更多的电荷转移上,表明更强的相互作用,在某些情况下,化学吸附。在两种改性体系中,ZnO-HfSe2比TiO2-HfSe2表现出更好的气敏潜力。ZnO-HfSe2吸附量为C2H4 > C2H2 > CO > CH4 > H2, TiO2-HfSe2吸附量为C2H2 > C2H4 > CO > CH4 > H2。电子性能分析表明,ZnO改性提高了材料的导电性,而TiO2改性降低了材料的导电性。恢复时间分析表明,这两种改性材料都不适合用于H2和CH4的检测,因为它们的恢复时间极短。然而,它们是CO, C2H2和C2H4传感的有希望的候选者,可以通过调节温度来优化恢复时间。该研究为创建先进的气体传感器提供了理论基础,该传感器利用金属氧化物修饰的HfSe2来识别变压器油中存在的溶解气体。
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引用次数: 0
Superhydrophobic Mesoporous Silica Nanospheres as Reservoir-Adaptive Smart Plugs for Selectivity Water Shutoff. 超疏水介孔二氧化硅纳米球作为储层自适应智能堵头的选择性堵水。
IF 3.9 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-05 DOI: 10.1021/acs.langmuir.5c05423
Zhang Luo, Yian Zhao, Suchen Xiao, Lijun Zheng, Baoche Liu, Baoqiang Wu, Cai Chen, Jie Wen, Hui Zhang

With increasing water production in mature oil and gas reservoirs, the development of effective water shutoff agents is of critical importance. In this work, a superhydrophobic mesoporous silica (SiO2)-based water shutoff agent is developed to overcome the limitations of conventional chemical agents under harsh reservoir conditions or to exhibit poor selectivity. To further verify that the mesoporous structure provides advantages over conventional solid nanoparticles in water shutoff, computational simulations are conducted to compare their pressure distributions during the blocking process. The results show that mesoporous particles exhibit higher and broader pressure regions, indicating superior water shutoff performance relative to solid particles. The modified SiO2 is then prepared into a stable oil-in-water (O/W) emulsion for efficient transport into the reservoir. The characterization results confirm the retention of the mesoporous structure after modification, with a water contact angle of 148.5°, showing excellent thermal and rheological stability. Core flooding experiments demonstrate water shutoff efficiencies of 97.13-99.09% and oil blocking ratios of only 25.00-28.50% in cores with 300-1000 mD permeability under conditions of 100 °C and 35,000 mg/L salinity. These results indicate that the developed system offers a high conformance control performance with robust thermal and salinity tolerance.

随着成熟油气藏出水量的不断增加,开发有效的堵水剂显得尤为重要。在这项工作中,开发了一种超疏水介孔二氧化硅(SiO2)基堵水剂,以克服常规化学剂在恶劣储层条件下的局限性或表现出较差的选择性。为了进一步验证介孔结构在堵水方面比传统固体纳米颗粒具有优势,进行了计算模拟,比较了它们在堵水过程中的压力分布。结果表明,介孔颗粒具有更高、更宽的压力区,相对于固体颗粒具有更好的堵水性能。然后将改性后的SiO2制备成稳定的水包油(O/W)乳化液,以便有效地输送到储层中。表征结果证实改性后的介孔结构保持不变,水接触角为148.5°,表现出优异的热稳定性和流变稳定性。岩心驱油实验表明,在100℃、35000 mg/L矿化度条件下,渗透率为300-1000 mD的岩心,堵水效率为97.13-99.09%,堵油率仅为25.00-28.50%。这些结果表明,开发的系统具有高的一致性控制性能,具有强大的耐高温和耐盐性。
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引用次数: 0
A Prussian Blue-Derived Dual-Functional Precursor for High-Performance LFP/C Cathodes 用于高性能LFP/C阴极的普鲁士蓝衍生双功能前驱体
IF 3.9 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-04 DOI: 10.1021/acs.langmuir.5c06492
Jianwen Su,Junwen Tang,Shaoqiu Wang,Han Fu,Kai Fan,Yuzhou Zhao,Shuaishuai Fang,Xiaoming Cai,Ming Qin,Jinming Cai
Olivine LiFePO4 (LFP) is regarded as a particularly viable cathode for lithium-ion batteries and is distinguished by its remarkable thermal safety, long-term cycling performance, and favorable environmental profile. Nevertheless, the implementation of this material in high-power applications remains constrained by inherently poor electrical conductivity and sluggish kinetics of lithium-ion transport. Conventional carbon-coating strategies generally rely on external carbon sources, whereas this study proposes a novel dual-functional precursor approach using Prussian blue (PB, Fe4[Fe(CN)6]3) as both iron and carbon sources to synthesize carbon-coated LFP (LFP/C) via a one-step sintering process. Electrochemical evaluations show that the synthesized material displays an excellent initial discharge capacity of 160.3 mAh·g–1 at 0.2C and retains 119.1 mAh·g–1 even under a high-rate condition of 6C. Upon returning to 0.2C, the capacity rebounds to 160.9 mAh·g–1, reflecting exceptional rate performance and structural reversibility. Furthermore, capacity retentions of 96.7% and 84.3% are achieved after 500 cycles at 1C and 5C, demonstrating remarkable long-term cycling stability. These performance enhancements originate from the in situ formed carbon layer and highly ordered structure derived from the PB precursor. The former establishes an efficient electron-conducting network and suppresses particle growth, while the latter promotes the formation of uniformly distributed particles, facilitating electrolyte infiltration and lithium-ion transport. This work confirms that the use of PB as a dual-functional precursor constitutes a straightforward and efficient approach to synthesizing high-performance LFP/C, providing a new pathway for developing high-performance lithium-ion batteries.
橄榄石LiFePO4 (LFP)被认为是锂离子电池的一种特别可行的阴极材料,具有卓越的热安全性、长期循环性能和良好的环境特征。然而,这种材料在高功率应用中的实现仍然受到固有的导电性差和锂离子传输动力学缓慢的限制。传统的碳包覆策略通常依赖于外部碳源,而本研究提出了一种新的双功能前驱体方法,利用普鲁士蓝(PB, Fe4[Fe(CN)6]3)作为铁源和碳源,通过一步烧结工艺合成碳包覆LFP (LFP/C)。电化学评价表明,合成材料在0.2C条件下具有160.3 mAh·g-1的良好初始放电容量,即使在6C的高倍率条件下也能保持119.1 mAh·g-1。当返回0.2C时,容量反弹至160.9 mAh·g-1,反映出卓越的速率性能和结构可逆性。此外,在1C和5C下循环500次后,容量保留率分别为96.7%和84.3%,表现出显著的长期循环稳定性。这些性能增强源于原位形成的碳层和源自PB前驱体的高度有序结构。前者建立了高效的电子传导网络,抑制了粒子的生长,后者促进了均匀分布的粒子的形成,有利于电解质的渗透和锂离子的输运。这项工作证实了使用PB作为双功能前驱体是合成高性能LFP/C的一种简单有效的方法,为开发高性能锂离子电池提供了新的途径。
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引用次数: 0
Sustainable Superhydrophobic Paper-Based Materials with Tunable Wettability via Olive Oil-Assisted Deposition 通过橄榄油辅助沉积,具有可调润湿性的可持续超疏水纸基材料
IF 3.9 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-04 DOI: 10.1021/acs.langmuir.5c06465
Defne Peker,Zeynep Boğa,Zehra Sude Kantepe,Kadir Sağır,Samira F. Kurtoğlu-Öztulum,Çağla Koşak Söz
The increasing demand for sustainable water-repellent materials has intensified interest in environmentally benign alternatives to conventional polymer-coated paper for packaging applications. Superhydrophobic paper-based materials were fabricated from sustainable and earth-abundant precursors, olive oil (OO), fumed silica (N20), and sepiolite (SEP), with the aim of achieving durable superhydrophobicity using minimal material input via spray-coating and transesterification. This approach enables extreme water repellency on cellulose-based substrates while maintaining sustainability and a minimal coating thickness. The micrometer-thick coatings minimized material consumption and led to a gradual increase in the water contact angle, rising from 0° for pristine Whatman grade 1 filter paper (WFP) to 123.7 ± 1.4° (WFP/OO), 144.6 ± 2.8° (WFP/OO/N20), and 150.9 ± 2.6° (WFP/OO/SEP), ultimately reaching a superhydrophobic state of 159.6 ± 2.5° with a contact angle hysteresis of 4.0 ± 2.6° for the hybrid WFP/OO/SEP/N20 formulation. The resulting superhydrophobic surfaces exhibit an effective physical self-cleaning capability while preserving the breathability of the paper-based substrate. Scanning electron microscopy (SEM) revealed the formation of hierarchical micro/nanoscale surface roughness, which is commonly associated with superhydrophobic behavior, while attenuated total reflectance Fourier-transform infrared (ATR-FTIR) spectroscopy and X-ray photoelectron spectroscopy (XPS) confirmed anchoring of the coating components onto the cellulose surface. In addition, a 10-fold increase in the wet tensile index was observed for the superhydrophobic paper compared to pristine WFP. These results demonstrate that the synergistic combination of olive oil and inorganic particles enables the fabrication of high-performance superhydrophobic paper without fluorinated compounds or synthetic polymers. Overall, integrating paper with inorganic particles and olive oil provides a scalable and sustainable alternative to conventional fossil-based polymer-coated paper composites for advanced packaging applications.
对可持续防水材料的需求日益增加,对传统聚合物涂布纸包装应用的环保替代品的兴趣日益浓厚。超疏水纸基材料由可持续和地球上丰富的前驱体,橄榄油(OO),气相二氧化硅(N20)和海泡石(SEP)制成,目的是通过喷涂和酯交换,以最小的材料投入实现持久的超疏水。这种方法可以在纤维素基基材上实现极端的拒水性,同时保持可持续性和最小的涂层厚度。微米厚的涂层最大限度地减少了材料消耗,并导致水接触角逐渐增加,从原始Whatman 1级滤纸(WFP)的0°上升到123.7±1.4°(WFP/OO), 144.6±2.8°(WFP/OO/N20)和150.9±2.6°(WFP/OO/SEP /SEP),最终达到超疏水状态159.6±2.5°,接触角滞后为4.0±2.6°。由此产生的超疏水表面表现出有效的物理自清洁能力,同时保持纸基基材的透气性。扫描电镜(SEM)显示了分层微/纳米级表面粗糙度的形成,这通常与超疏水行为有关,而衰减全反射傅里叶变换红外(ATR-FTIR)光谱和x射线光电子能谱(XPS)证实了涂层成分在纤维素表面的锚定作用。此外,与原始WFP相比,超疏水纸的湿拉伸指数增加了10倍。这些结果表明,橄榄油和无机颗粒的协同组合可以制造出不含氟化合物或合成聚合物的高性能超疏水纸。总的来说,将纸张与无机颗粒和橄榄油相结合,为先进包装应用提供了一种可扩展和可持续的替代传统化石基聚合物涂层纸复合材料。
{"title":"Sustainable Superhydrophobic Paper-Based Materials with Tunable Wettability via Olive Oil-Assisted Deposition","authors":"Defne Peker,Zeynep Boğa,Zehra Sude Kantepe,Kadir Sağır,Samira F. Kurtoğlu-Öztulum,Çağla Koşak Söz","doi":"10.1021/acs.langmuir.5c06465","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c06465","url":null,"abstract":"The increasing demand for sustainable water-repellent materials has intensified interest in environmentally benign alternatives to conventional polymer-coated paper for packaging applications. Superhydrophobic paper-based materials were fabricated from sustainable and earth-abundant precursors, olive oil (OO), fumed silica (N20), and sepiolite (SEP), with the aim of achieving durable superhydrophobicity using minimal material input via spray-coating and transesterification. This approach enables extreme water repellency on cellulose-based substrates while maintaining sustainability and a minimal coating thickness. The micrometer-thick coatings minimized material consumption and led to a gradual increase in the water contact angle, rising from 0° for pristine Whatman grade 1 filter paper (WFP) to 123.7 ± 1.4° (WFP/OO), 144.6 ± 2.8° (WFP/OO/N20), and 150.9 ± 2.6° (WFP/OO/SEP), ultimately reaching a superhydrophobic state of 159.6 ± 2.5° with a contact angle hysteresis of 4.0 ± 2.6° for the hybrid WFP/OO/SEP/N20 formulation. The resulting superhydrophobic surfaces exhibit an effective physical self-cleaning capability while preserving the breathability of the paper-based substrate. Scanning electron microscopy (SEM) revealed the formation of hierarchical micro/nanoscale surface roughness, which is commonly associated with superhydrophobic behavior, while attenuated total reflectance Fourier-transform infrared (ATR-FTIR) spectroscopy and X-ray photoelectron spectroscopy (XPS) confirmed anchoring of the coating components onto the cellulose surface. In addition, a 10-fold increase in the wet tensile index was observed for the superhydrophobic paper compared to pristine WFP. These results demonstrate that the synergistic combination of olive oil and inorganic particles enables the fabrication of high-performance superhydrophobic paper without fluorinated compounds or synthetic polymers. Overall, integrating paper with inorganic particles and olive oil provides a scalable and sustainable alternative to conventional fossil-based polymer-coated paper composites for advanced packaging applications.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"88 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146111069","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Carbon Dots-Mediated Z-Scheme Heterojunction of UiO-66-NH2/BiOCl for Enhanced Visible-Light-Driven Degradation of Antibiotics and Dyes 碳点介导的UiO-66-NH2/BiOCl Z-Scheme异质结增强抗生素和染料的可见光降解
IF 3.9 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-04 DOI: 10.1021/acs.langmuir.5c05783
Xinhua He,Zijie Xia,Linlin Wang,Tianchen Shen,Wenqi Tan,Jianmin Shen,Linying Yuan,Zheng Jiao
The ubiquitous accumulation of antibiotics and synthetic dyes in aquatic environments has emerged as a critical threat to the ecological integrity and human health. Visible-light-driven photocatalysis represents a sustainable strategy for decontaminating such pollutants; yet, its practical efficacy is often hampered by narrow light-harvesting ranges and rapid photogenerated carrier recombination. Herein, a ternary photocatalyst, namely, CDs/UiO-66-NH2/BiOCl (CUCl), was rationally constructed by integrating carbon dots (CDs) into a UiO-66-NH2/BiOCl Z-scheme heterojunction. Serving as an efficient electron reservoir, the introduced CDs not only significantly extended the visible-light absorption range but also effectively suppressed carrier recombination. Under visible-light irradiation, the optimized CUCl catalyst achieved remarkable degradation efficiencies of 87.2% and 98.8% for tetracycline and rhodamine B, respectively, outperforming the binary UiO-66-NH2/BiOCl heterojunction and pristine BiOCl. Radical trapping experiments and photocatalytic mechanism investigations revealed that photogenerated holes (h+) and superoxide radicals (·O2–) were the dominant active species responsible for pollutant degradation. Moreover, the CUCl catalyst exhibited excellent structural stability and reusability, retaining more than 85% of its initial catalytic activity after four consecutive reuse cycles. This work provides a novel and viable strategy for fabricating high-efficiency, stable environmental photocatalysts via the synergistic integration of Z-scheme heterojunctions and carbon dot functionalization.
抗生素和合成染料在水生环境中的普遍积累已成为对生态完整性和人类健康的严重威胁。可见光驱动的光催化是净化这类污染物的可持续战略;然而,它的实际效果往往受到狭窄的光捕获范围和快速的光生载流子重组的阻碍。本文通过将碳点(CDs)整合到UiO-66-NH2/BiOCl Z-scheme异质结中,合理构建了CDs/UiO-66-NH2/BiOCl (CUCl)三元光催化剂。引入的CDs作为一种有效的电子储层,不仅显著地延长了可见光吸收范围,而且有效地抑制了载流子复合。在可见光照射下,优化后的CUCl催化剂对四环素和罗丹明B的降解效率分别达到87.2%和98.8%,优于二元UiO-66-NH2/BiOCl异质结和原始BiOCl。自由基捕获实验和光催化机理研究表明,光生成的空穴(h+)和光生成的超氧自由基(·O2 -)是污染物降解的主要活性物质。此外,CUCl催化剂表现出优异的结构稳定性和可重复使用性,在连续4次重复使用后仍保持了85%以上的初始催化活性。这项工作为通过z -图式异质结和碳点功能化的协同集成来制造高效、稳定的环境光催化剂提供了一种新颖可行的策略。
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引用次数: 0
Ascorbic Acid-Assisted Self-Assembly of 4-Aminothiophenol to Enhance Interfacial Adhesion between Copper and Ajinomoto Build-up Film. 抗坏血酸辅助4-氨基噻吩自组装以增强铜与味之素构筑膜之间的界面粘附。
IF 3.9 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-04 DOI: 10.1021/acs.langmuir.5c05774
Xindi Xu, Chi Zhang, Wei-Yi Zhang, Yang Chao, Xian-Yin Ma, Yuanrong Cheng, Tian-Wen Jiang, Wen-Bin Cai

High-speed data transmission requires the formation of fine and smooth Cu wiring, which inevitably causes a decline of interfacial bonding strength between Cu and the insulating dielectric layer. In this work, 4-aminothiophenol (4-ATP) is used as a bifunctional promoter for the interfacial adhesion between a Cu foil and a widely used Ajinomoto build-up film (ABF) without coarsening the Cu surface. It is found that the introduction of ascorbic acid (AA) accelerates the self-assembly process of 4-ATP on Cu surface, as monitored by in situ attenuated total reflection surface-enhanced infrared absorption spectroscopy (ATR-SEIRAS) and examined by cyclic voltammetry (CV). Peel strength tests and morphology analyses reveal that the AA-assisted 4-ATP SAM significantly enhances the interfacial adhesion between Cu and ABF, which is of practical significance in advanced packaging.

高速数据传输需要形成精细光滑的Cu布线,这必然导致Cu与绝缘介电层之间的界面结合强度下降。在这项工作中,4-氨基噻吩(4-ATP)被用作铜箔和广泛使用的味之素堆积膜(ABF)之间界面粘附的双功能促进剂,而不会使铜表面变粗。通过原位衰减全反射表面增强红外吸收光谱(ATR-SEIRAS)和循环伏安法(CV)检测,发现抗坏血酸(AA)的引入加速了4-ATP在Cu表面的自组装过程。剥离强度测试和形貌分析表明,aa辅助的4-ATP SAM显著增强了Cu与ABF之间的界面附着力,这在先进封装中具有实际意义。
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引用次数: 0
Influence of Metallic Surface Heterogeneity on Adsorption Dynamics and Orientation of Sulfonyl-Functionalized Ionic Liquids 金属表面非均质性对磺酰基功能化离子液体吸附动力学和取向的影响
IF 3.9 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-04 DOI: 10.1021/acs.langmuir.5c05813
Arka Prava Sarkar,Muhammad Saleh,Sandeep Kumar Reddy
Ionic liquids are promising interfacial modifiers in catalysis and electrochemistry, yet their adsorption mechanisms on alloyed surfaces remain poorly understood. Here, we combine replica exchange molecular dynamics (REMD) with density functional theory (DFT) to probe the adsorption of the sulfonyl-based ionic liquid [BMP][TFSI] on two bimetallic surfaces, Au–Pt–Pt(111) and Pt–Au–Au(111), and comparisons were made with corresponding Pt(111) and Au(111) monometallic surfaces. Across all systems, adsorption is dominated by physisorption but its strength is highly sensitive to the identity of the top-layer atoms. The Pt–Au–Au(111) surface exhibits the strongest binding, driven by enhanced electrostatics with exposed platinum, while top-layer gold-rich surfaces show weaker interactions. Conformational preferences of the ions remain robust, whereas projected density of states and d-band analyses reveal that alloying-induced electronic shifts mirror adsorption trends. These results highlight the decisive role of surface composition in modulating ionic liquid organization, providing principles for tailoring functional interfaces.
离子液体是催化和电化学领域中很有前途的界面改性剂,但其在合金表面的吸附机理尚不清楚。本文将复制交换分子动力学(REMD)与密度泛函理论(DFT)相结合,研究了磺胺基离子液体[BMP][TFSI]在Au - Pt - Pt(111)和Pt - Au - Au(111)两种双金属表面的吸附,并与相应的Pt(111)和Au(111)单金属表面进行了比较。在所有系统中,吸附主要是物理吸附,但其强度对顶层原子的身份高度敏感。Pt-Au-Au(111)表面表现出最强的结合,这是由暴露的铂增强的静电驱动的,而顶层富金表面表现出较弱的相互作用。离子的构象偏好仍然强劲,而预测的态密度和d波段分析表明,合金诱导的电子位移反映了吸附趋势。这些结果突出了表面组成在调节离子液体组织中的决定性作用,为定制功能界面提供了原则。
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引用次数: 0
Molten Salt Synthesis of Oxygen-Deficiency-Rich ZnO on Carbon Cloth for Efficient Photocatalytic Degradation of Antibiotics 碳布熔盐合成富氧氧化锌高效光催化降解抗生素
IF 3.9 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-04 DOI: 10.1021/acs.langmuir.5c06038
Guang Li,Lisha Zhang,Iram Hussain,Zhizhen Ye,Jin-Ming Wu
Semiconductor-based photocatalysis using TiO2, ZnO, and related materials offers a promising solution for efficient wastewater treatment through light-assisted advanced oxidation processes. In this study, oxygen vacancy (Ov)-rich ZnO micrometer-sized particles (ca. 0.5 μm) are grown on a conductive carbon cloth via a one-step molten salt method. The effects of different coordinating anions added into the molten salt on the morphological characteristics of the resultant ZnO crystallites are studied. The optimized photocatalyst (CC@ZnO-3 min) achieves near-complete degradation of 20 ppm ofloxacin within 2 h under UV irradiation and in the presence of 5 mM KHSO5 (PMS). In the absence of PMS, it removes 26% of total organic carbon (TOC) after 8 h─a 6-fold improvement over commercial ZnO with an average particle size of ca. 0.2 μm, which is also immobilized on carbon cloth with a similar loading mass of ca. 7.0 mg·cm–2. Radical trapping experiments reveal that superoxide (·O2–) and holes play dominant roles in the degradation process. The engineered oxygen vacancies not only enhance charge carrier separation but also significantly improve electron transfer efficiency. This work presents a strategy for developing high-efficiency photocatalysts to address pharmaceutical pollution.
利用TiO2、ZnO和相关材料的半导体光催化为光辅助高级氧化工艺高效处理废水提供了一种有前途的解决方案。在本研究中,通过一步熔盐法在导电碳布上生长出富含氧空位(Ov)的微米级ZnO颗粒(约0.5 μm)。研究了在熔盐中加入不同配位阴离子对ZnO晶体形貌的影响。优化后的光催化剂(CC@ZnO-3 min)在5 mM KHSO5 (PMS)存在下,在紫外线照射下2小时内几乎完全降解了20 ppm的氧氟沙星。在没有PMS的情况下,该工艺在8 h后去除总有机碳(TOC) 26%,比平均粒径约0.2 μm的商用ZnO提高了6倍,并且还固定在装载质量约7.0 mg·cm-2的碳布上。自由基捕获实验表明,超氧化物(·O2 -)和空穴在降解过程中起主导作用。工程氧空位不仅增强了载流子的分离,而且显著提高了电子传递效率。本工作提出了一种开发高效光催化剂以解决药物污染的策略。
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引用次数: 0
Enhancement of Catechol Sensing due to Strain in BeN4 Monolayers: A Computational Study. BeN4单分子膜应变对儿茶酚传感增强的计算研究。
IF 3.9 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-02-04 DOI: 10.1021/acs.langmuir.5c06572
Tuya Dey, Amrutha M, Jagadish Chandra Mahato, Brahmananda Chakraborty

Catechol (CC), also known as 1,2-dihydroxybenzene, is a hazardous industrial pollutant that poses significant environmental and health risks, including skin irritation and vision damage. Developing an efficient sensing material for catechol detection is a critical challenge. This study employs first-principles density functional theory (DFT) to investigate the catechol-sensing performance of pristine and a biaxially strained BeN4 monolayers, which are recently synthesized two-dimensional Dirac semimetal. When compressive strain is applied to the BeN4 monolayer, the catechol adsorption energy increases from -0.90 to -0.98 eV, and the amount of charge transfer enhances from 0.01e to 0.02e, indicating improved interaction strength and sensitivity. The density of states and reduced density gradient (RDG) plots provide important insights into the interaction between CC and the BeN4 monolayer. CC binding is due to charge transfer from the oxygen 2p orbital of the CC molecule to the BeN4 nanosheet. Ab initio molecular dynamics (AIMD) simulations confirm the thermal stability of the nanosheet at 500 K. The CC recovery time from the strained BeN4 nanosheet under visible light is 70.5 s at 300 K. This theoretical study is of significant importance for the design of efficient catechol-sensing devices.

邻苯二酚(CC),也被称为1,2-二羟基苯,是一种危险的工业污染物,对环境和健康造成重大风险,包括皮肤刺激和视力损害。开发一种有效的检测儿茶酚的传感材料是一个关键的挑战。本研究采用第一性原理密度泛函理论(DFT)研究了最近合成的二维Dirac半金属原始和双轴应变的BeN4单层对儿茶酚的传感性能。施加压缩应变后,苯四酚的吸附能从-0.90 eV增加到-0.98 eV,电荷转移量从0.01e增加到0.02e,表明相互作用强度和灵敏度得到了提高。态密度和降低密度梯度(RDG)图提供了CC与BeN4单层之间相互作用的重要见解。CC结合是由于电荷从CC分子的氧2p轨道转移到BeN4纳米片上。从头算分子动力学(AIMD)模拟证实了纳米片在500k下的热稳定性。在300 K的可见光下,应变BeN4纳米片的CC恢复时间为70.5 s。这一理论研究对于设计高效的儿茶酚传感器件具有重要意义。
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