Langmuir最新文献

{"title":"Oxidation Mechanisms of (FeCr2V)92%W8% Medium Entropy Alloy for Nuclear Application: Insight from Ab Initio study","authors":"Arman Hobhaydar, Xiao Wang, Huijun Li, Nam Van Tran, Hongtao Zhu","doi":"10.1021/acs.langmuir.5c00628","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c00628","url":null,"abstract":"The 8 atom % W doping in FeCr₂V-based refractory medium-entropy alloy (RMEA) offers a cost-effective solution for structural materials in nuclear reactors due to its resistance to oxidation and superior mechanical properties. In this work, a synergy of DFT calculation and ab initio molecular dynamics was employed to investigate the dissociation, adsorption, and diffusion mechanism of oxygen on the surface of the optimized (FeCr₂V)_92%W_8% RMEA at various temperatures. The results confirmed the adsorption and dissociation of O₂ molecules on the alloy surface. At 300 K, projected density of states (PDOS) analysis revealed significant hybridization between Cr-d and Fe-d orbitals with O-p orbitals. At an elevated temperature of 1023 K, the hybridization between Cr and W with O remained strong, indicating the sustained formation of a stable protective oxide layer. Notably, tungsten contributed to the formation of a protective WO₃ oxide layer, enhancing the alloy’s oxidation resistance. Barrier energy calculations further revealed that W doping inhibits oxygen diffusion into sublayers, providing an effective oxidation resistance mechanism. These findings offer valuable insights into the oxidation resistance of RMEAs and their suitability as structural materials for high-temperature and radiation-intensive environments.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"9 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144177310","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}

{"title":"Surface Engineering in Perovskite Solar Cells: Recent Advances in Surface Passivation Group-Containing Hole Transport Layers","authors":"Zheng Wang, Liang Gu, Muhua Zou, Haichang Zhang, Qixin Zhou","doi":"10.1021/acs.langmuir.4c03645","DOIUrl":"https://doi.org/10.1021/acs.langmuir.4c03645","url":null,"abstract":"Perovskite solar cells (PSCs) are at the forefront of photovoltaic technology, offering exceptional power conversion efficiencies (PCEs) and the promise of low-cost, scalable production. Rapid progress in PSCs has largely been fueled by innovations in device architecture and component optimization. Among these, the interface between the hole transport layer (HTL) and the perovskite layer is crucial, as it not only facilitates efficient hole extraction and transport but also protects the perovskite from environmental degradation. This review highlights recent advancements in engineering this critical interface, focusing on improvements in surface morphology, interface adhesion, energy level alignment, and defect passivation. Special attention is given to the roles of amide, carboxylic acid, phosphonic acid, and halogenide groups in enhancing HTL properties at the perovskite interface. By synthesizing the latest research and experimental insights, this review provides a comprehensive overview of surface passivation’s contributions to high-performance PSCs. It also discusses future directions and challenges in optimizing this interface, key to further advancing this promising photovoltaic technology.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"36 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144165727","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}

{"title":"Rheology and Structure of Emulsions","authors":"Babak Valipour Goodarzi, Reza Foudazi","doi":"10.1021/acs.langmuir.5c00211","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c00211","url":null,"abstract":"Emulsions are applicable across various industrial and research sectors, which makes analyzing their rheological behavior crucial. In this article, we discuss the links between droplet arrangement and deformation to explore how the rheological behavior of an emulsion is underpinned by microstructure. By reviewing our previous related investigations, we discuss the effects of droplet size, volume fraction, interdroplet interactions, and interfacial properties on the elastic modulus, yield stress, yield strain, and flow behavior. In addition, we elaborate how the elastoviscoplastic behavior of concentrated and highly concentrated emulsions is governed by the interplay among these structural parameters, indicating elastic, plastic, and viscous behavior. Finally, we suggest how the thermal energy density, scaled interdroplet interaction, and Laplace pressure determine possible recoverable and unrecoverable strain mechanisms in a gel, repulsive glass, attractive glass, and compressed droplet state.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"134 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144165731","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}

{"title":"Preparation of Superhydrophobic PU@CuS via Electroless Plating and Its Application on Photothermal-Assisted Separation of High-Viscosity Crude Oil from Water","authors":"Yunpeng Liu, Enyu He, Sanjay S. Latthe, Rajaram S. Sutar, Ruimin Xing, Renbao Zhao, Xuesong Huang, Shanhu Liu","doi":"10.1021/acs.langmuir.5c00557","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c00557","url":null,"abstract":"Crude oil spills pose serious challenges due to low fluidity and high viscosity. Researchers are exploring a range of sustainable cleanup solutions, such as using heating components to reduce oil viscosity. Herein, an electroless plating technique was adopted for depositing copper sulfide (CuS) on a polyurethane (PU) sponge by a coordination strategy. Subsequently, a layer of octadecyltrichlorosilane (OTS) was deposited to enhance the surface oil absorption ability. The PU@OTS-CuS sponge has demonstrated superhydrophobicity and remarkable oil absorption capability ranging from 11.5 to 47 g/g for oils with diverse viscosities. Moreover, it has sustained its 22.5 g/g oil absorption capacity for lubricant oils and separation efficiency of over 97% for the <i>n</i>-hexane and dichloromethane–water mixture even after undergoing 10 cycles. The surface temperature of the modified sponge was increased to 74 °C within 180 s under 1 sun irradiation and a sustained crude oil absorption capacity of 20 g/g even after 10 cycles. In continuous crude oil remediation, the modified sponge collected 3.257 g within 15 min at a rate of 0.542 g/min. Additionally, the modified sponge revealed superior stability against immersion in seawater and different pH solutions, exposure to UV light, sand abrasion, mechanical compression, and cyclic photothermal performance. This research presents a new strategy for depositing a photothermal component on sponge surfaces to improve crude oil cleanup.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"147 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144165729","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}

{"title":"Tetracycline Antibiotic Removal from Water by Wood Filters with Well-Arranged Natural Porous Structure","authors":"Yaqin Zhu, Gaigai Duan, Haoqi Yang, Jingquan Han, Xiaoshuai Han, Chunmei Zhang, Haimei Mao, Hongliang Zhao, Shuijian He, Shaohua Jiang","doi":"10.1021/acs.langmuir.5c01502","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c01502","url":null,"abstract":"Antibiotic pollution is a crucial global environmental issue, and it is necessary to develop simple, economical, and effective filtration materials for the removal of antibiotics from water. Wood, a plentiful and ecofriendly natural material characterized by a hierarchical porous architecture, robust mechanical strength, and abundant functional groups, has been adopted as an adsorptive filter for water purification. However, the mechanism of natural wood filters for removing pollutants from water has not been analyzed. In this study, we prepared three wood filters (balsawood, basswood, and Chinese fir) with different pore structures for the removal of the tetracycline (TC) antibiotic. We systematically investigated the structures and properties of the three wood filters to establish clear structure–property-performance relationships. By comprehensively considering the flux and TC removal efficiency, we selected the basswood filter as the optimal filter and further discussed the removal efficiency of the basswood filter and its removal mechanism for TC. When using five basswood filters, after continuously treating 120 mL of 0.5 mg L^–1 TC solution at 5000 L m^–2 h^–1, a relatively high removal efficiency of over 85% could still be achieved. The filters retained ∼80.5% of their removal efficiency after five regeneration cycles, demonstrating excellent reusability. The further studies prove that there are three primary interaction forms in the process of TC removal by the basswood filter, which are electrostatic interaction, hydrogen bonding interaction, and π-π interaction. This is expected to be widely applied in actual wastewater treatment.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"1 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144165738","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}

{"title":"Enhanced and Efficient Extraction of Uranyl Ions from Aqueous Waste Using Graphene/CNT-PAMAM Nanocomposites","authors":"Tarun Maity, Yogendra Kumar, Ashish Kumar Singha Deb, Musharaf Ali Sheikh, Prabal Kumar Maiti","doi":"10.1021/acs.langmuir.5c00280","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c00280","url":null,"abstract":"The increasing threat of uranium contamination to the environment and human health due to its radiotoxicity demands the development of efficient adsorbents for remediation. In this study, we investigated the potential of poly(amidoamine) (PAMAM) dendrimers of generations 1–4 (G1–G4) functionalized with graphene and carbon nanotubes (CNTs) as adsorbents for uranyl ion removal from aqueous solutions. By combining atomistic molecular dynamics (MD) simulations with experimental validation, we examined the influence of pH, uranyl ion concentration, and dendrimer generation on the adsorption behavior. Our study revealed that uranyl ion adsorption was greater when PAMAM was grafted onto graphene/CNT than when PAMAM was grafted onto pristine PAMAM. However, PAMAM-grafted CNTs exhibited superior adsorption capacity at specific uranyl concentrations due to their curvature and abundant accessible binding sites. Higher-generation PAMAM dendrimers grafted onto graphene/CNTs exhibited a greater adsorption capacity due to the increased availability of binding sites, which is consistent with experimental observations. The adsorption capability for uranyl ions in all four generations of the PAMAM dendrimer increased as the concentration of uranyl ions increased. The adsorption capacity increased with increasing uranyl ion concentration, and adsorption occurred on both PAMAM and graphene/CNT surfaces, with saturation observed at higher concentrations. This study provided insights into the adsorption mechanisms and highlighted the potential of PAMAM-based nanocomposites for efficient uranyl ion extraction and environmental remediation.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"65 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144165775","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}

{"title":"Functionalization of 2H-MoS2 with Pt Nanoclusters for HER in Alkaline Solutions and Supercapacitors","authors":"Zhijun Wang, Yingjing Liu, Yao Deng, Hailei Wang, Shuting Han, Yinfeng Wang, Xiaoxue Zhang, Xuexia Liu","doi":"10.1021/acs.langmuir.5c01328","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c01328","url":null,"abstract":"Noble metals offer a wide range of potential catalysis applications, particularly in fuel cells and supercapacitors. The decoration strategy is a promising efficient strategy to address the limited structural flexibility and enhance the performance of noble metal electrode materials. Herein, we report a facile method to synthesize the nanocomposites with Pt nanoclusters (NCs) decorated on the surface of 2H-MoS₂ nanosheets (Pt NCs@2H-MoS₂). Fortunately, Pt NCs@2H-MoS₂ demonstrates excellent catalytic activity and stability toward the hydrogen evolution reaction (HER) in alkaline solutions, along with satisfactory electrochemical characteristics for supercapacitors (SCs). Specifically, a low overpotential of 61.2 mV at 10 A g^–1 and 98% retention after 10 h can be achieved for the HER, which is comparable to the commercial Pt/C catalysts. When used as electrode materials for supercapacitors, a high specific capacitance of 284 F g^–1 can be achieved at a scan rate of 5 mV s^–1 in 1 M KOH. Consequently, these results demonstrate that the noble metal-decorated transition metal materials strategy offers significant potential for economically and sustainably electrochemical applications.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"37 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144177211","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}

{"title":"Construction of Ag2WO4/CuBi2O4 S-Scheme Heterojunctions with Enhanced Sonocatalytic Performance for the Removal of Tetracycline: Characterization, Sonocatalytic Mechanism, and Degradation Pathways","authors":"Yangcheng Liu, Yang Han, Haitao Qiu, Maoqi Yang, Meng Zhang, Yang Wang, Zheng Xiang, Wei Liu, Xin Wang","doi":"10.1021/acs.langmuir.5c00744","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c00744","url":null,"abstract":"This study successfully synthesized Ag₂WO₄/CuBi₂O₄ (ACBO) composite materials via a two-step method. Tetracycline (TET) was employed as a model pollutant to evaluate the sonocatalytic performance of Ag₂WO₄/CuBi₂O₄ composite materials. Among all samples, ACBO-30 exhibited the most outstanding sonocatalytic activity. Under optimal experimental conditions, the removal efficiency of TET reached 98.06 ± 1.10%. Based on the results of active species trapping experiments and X-ray photoelectron spectroscopy, it was confirmed that an S-scheme heterojunction formed between Ag₂WO₄ and CuBi₂O₄, which effectively promoted the separation of electron–hole pairs and significantly enhanced the sonocatalytic performance of CuBi₂O₄. Cyclic experiments further demonstrated that the Ag₂WO₄/CuBi₂O₄ composite catalyst possessed excellent reusability and stability. Through high-performance liquid chromatography–mass spectrometry (HPLC-MS) analysis, several plausible conversion pathways of the TET were proposed. Biological toxicity tests verified that the sonocatalytic technology could degrade TET into less toxic byproducts. This study provides valuable insights into the design and development of novel sonocatalysts for the efficient treatment of pharmaceutical wastewater.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"95 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144165730","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}

{"title":"Synthesis of Co-Doped In2O3 Hierarchical Porous Nanocubes for High-Performance Hydrogen Sulfide Sensors","authors":"Xiaohua Wang, Yanwei Li, Guang Sun, Jianliang Cao, Yan Wang","doi":"10.1021/acs.langmuir.5c01131","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c01131","url":null,"abstract":"Recently, because of the urgent need for safety and health protection, there has been a growing focus on exploring effective and feasible gas sensors based on metal oxide semiconductors (MOSs) for detecting trace levels of hydrogen sulfide (H₂S). In this context, a cobalt (Co) doping strategy was proposed to improve the H₂S-sensitive properties of In₂O₃ nanomaterials, enabling them to monitor 1 ppm of H₂S at a relatively lower temperature. The Co-doped In₂O₃ hierarchical porous nanocubes (Co–In₂O₃ HPNCs) were prepared through a hydrothermal route using In(OH)₃ as a precursor. When utilized as a sensing material to detect H₂S, the Co–In₂O₃ HPNCs demonstrated significant enhancements compared to pure In₂O₃. These enhancements include a reduction in the operating temperature (260 vs 300 °C), a significant increase in response (36.99 vs 12.28 for 20 ppm of H₂S), and better selectivity (13.21 vs 3.07 times to ethanol). Even to 1 ppm of H₂S, the Co–In₂O₃ sensor can give a response value of 1.86, highlighting its substantial potential for detecting H₂S at the limit of detection (LOD) of 1 ppm. A detailed analysis of the multiple sensitization effects of Co doping reveals that these improved H₂S sensing characteristics of Co–In₂O₃ HPNCs can be primarily traced back to three factors, namely, an increased oxygen vacancy concentration, a narrowing of the bandgap, and an upward shift of the Fermi level.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"172 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144165736","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}

{"title":"Design and Tuning of Photocatalytic Properties in MoC2N4/WC2N4 van der Waals Heterostructure: A DFT Investigation","authors":"Mengya Huang, Yuannong Ye, Yue Gao, Zhao Ding, Yi Wang, Xiang Guo, Qizhi Lang, Jiang Yan, Xuefei Liu","doi":"10.1021/acs.langmuir.5c00993","DOIUrl":"https://doi.org/10.1021/acs.langmuir.5c00993","url":null,"abstract":"Humanity is currently confronted with significant challenges including energy shortages and limited access to clean energy sources. Photocatalytic water splitting for hydrogen production, utilizing two-dimensional van der Waals heterostructures, offers a promising solution to these pressing issues. In this study, we constructed a type-II van der Waals heterostructure of MoC₂N₄/WC₂N₄, with a lattice mismatch of 0.76%, composed of monolayers of MoC₂N₄ and WC₂N₄. After conducting a thorough thermodynamic stability screening, we identified the most stable stacking configuration. Subsequent calculations of the optical and electronic properties demonstrate that this heterostructure is a highly promising candidate for the overall water splitting photocatalysis. Its stability was further confirmed through phonon dispersion spectroscopy and ab initio molecular dynamics (AIMD) simulations. Then, the electronic properties of the MoC₂N₄/WC₂N₄ heterostructure were calculated using HSE functional. The results show that it is a type-II van der Waals heterostructure with appropriate band edge positions. The photogenerated electrons and holes in the heterostructure are efficiently separated, which significantly enhances photocatalytic activity. Furthermore, the carrier mobility and optical absorption efficiency of the heterostructure are significantly improved compared to those of the monolayer materials. Additionally, we computed the band structure, optical absorption spectra, and hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) performances under biaxial strain ranging from −5 to +5%. Our findings indicate that biaxial strain substantially influences the band structure and optical absorption efficiency. In particular, under 1% tensile biaxial strain, the heterostructure exhibits enhanced catalytic activity, making it a promising candidate for water splitting photocatalysis.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"2 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144177145","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}