FlatChem最新文献

{"title":"A theoretical study on ion irradiation engineered defect formation and hydrogen evolution on two-dimensional MoS2","authors":"Jiahua Xu ,&nbsp;Tianzhao Li ,&nbsp;Wenjin Gao ,&nbsp;Miaogen Chen ,&nbsp;Jinge Wu ,&nbsp;Tianchao Niu ,&nbsp;Miao Zhou","doi":"10.1016/j.flatc.2025.100873","DOIUrl":"10.1016/j.flatc.2025.100873","url":null,"abstract":"<div><div>Via density functional theory, ab initio molecular dynamics and Monte Carlo simulations, we demonstrate the feasibility of ion irradiation for engineering defect formation and electrocatalytic activity of hydrogen evolution reaction (HER) on 2D MoS₂. Systematic ion irradiation simulations with different incident ions (C, O, Ne, and Ar), incident energies and ion fluences allow the identification of irradiation conditions for achieving a sulfur vacancy (V_S) of ∼9 %, an optimal defect concentration for HER activity. With the desired concentration, we reveal that lower incident energy or heavier ions require smaller ion fluence, attributed to the larger cross section for defect generation. Analyses on electronic properties reveal a metallic behavior of the irradiated structures, suggesting improved electrical conductivity. We further calculate the Gibbs free energies of H adsorption (ΔG_H), and find that the ΔG_H for irradiated structures are significantly reduced (∼ − 0.1 eV) as compared to the value for pristine MoS₂ (∼2.0 eV). Our findings not only provide a practical approach for rational design and optimization of MoS₂ electrocatalysts for efficient hydrogen production, but also pave an avenue for property modification of 2D nanodevices by ion beam irradiation.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"51 ","pages":"Article 100873"},"PeriodicalIF":5.9,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143918499","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Erratum to review of epoxy nano-filled hybrid nanocomposite coatings for tribological applications [FlatChem, volume 49, January 2025, 100,768]","authors":"Mai Mahmoud Yousry Zaghloul ,&nbsp;Mohammed Fuseini ,&nbsp;Moustafa Mahmoud Yousry Zaghloul","doi":"10.1016/j.flatc.2025.100845","DOIUrl":"10.1016/j.flatc.2025.100845","url":null,"abstract":"","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"51 ","pages":"Article 100845"},"PeriodicalIF":5.9,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144089477","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Properties of yttrium based MXenes and the effect of its functionalization: A DFT study","authors":"Atul Pandey,&nbsp;Neha Sardana","doi":"10.1016/j.flatc.2025.100875","DOIUrl":"10.1016/j.flatc.2025.100875","url":null,"abstract":"<div><div>This article explores the implications of surface functionalization with hydroxide, fluorine, chlorine, and bromine functional groups on structural, dynamical, mechanical, electronics, optical and thermal characteristics of single layer Y₂XZ₂ MXenes (X signifies C or N, Z corresponds to OH, F, Cl, and Br) with the help of Vienna Ab initio Simulation Package (VASP). The outcomes show that functionalization considerably influences the vibrational, mechanical, electronics, thermal and optical properties of Y₂XZ₂. Notably, functionalization increases its mechanical properties. Furthermore, functionalization converts metallic characteristics of Y₂C MXenes into semiconductor behavior, but Y₂NZ₂ retain their metallic nature. Real and imaginary components of dielectric function also depend on specific functional groups. In the NIR region, Y₂N showed a negative magnitude of real part. Importantly, a correlation has been observed between the band gap and Seebeck coefficient, higher band gaps resulting in higher values of Seebeck coefficients at a given temperature. These findings have significant implications for the development of advanced technology in nanoelectronics and optoelectronics fields.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"51 ","pages":"Article 100875"},"PeriodicalIF":5.9,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143921565","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effective photocatalytic behaviour of tungsten disulphide (WS2) with multi and fewer layers for degradation of methylene blue","authors":"Lizzie Mampane ,&nbsp;Bulelwa Ntsendwana ,&nbsp;William Moloto ,&nbsp;Sivuyisiwe Mapukata ,&nbsp;Themba Ntuli ,&nbsp;Nosipho Moloto ,&nbsp;Lucky Sikhwivhilu","doi":"10.1016/j.flatc.2025.100872","DOIUrl":"10.1016/j.flatc.2025.100872","url":null,"abstract":"<div><div>The tungsten disulphide nanosheets (WS₂) nanosheets have an exceptional ability to degrade hazardous organic pollutants due to strong UV and visible light absorption. Hence, WS₂ nanosheets, which exhibited varying layers, were synthesized to study the influence of the number of layers and colour on the photocatalytic degradation of organic pollutants. The synthesized WS₂ multi and few-layer layers were systematically characterized to determine structural, morphological, and optical properties. The as-synthesized materials were tested as photocatalysts toward the degradation of methylene blue (MB) as a target pollutant in simulated water. The multi-layered WS₂ and few-layered WS₂ exhibited strong photocatalytic activity, with 99 % MB degradation efficiency in less than 30 min at pH 10.3. However, the few-layered WS₂ demonstrated high stability after the fourth run, with an efficiency of more than 90 % and a decrease of 4 %. It was concluded that few-layered WS₂ nanosheets are ideal photocatalyst materials due to the enhanced light absorption, recyclability, and photocatalytic activity in comparison with multi-layered WS₂ nanosheets.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"51 ","pages":"Article 100872"},"PeriodicalIF":5.9,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143894773","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nanocarbon modified carbon nitride for improved photocatalytic H2 production","authors":"María F. Vega,&nbsp;Elvira Díaz-Faes,&nbsp;Carmen Barriocanal","doi":"10.1016/j.flatc.2025.100876","DOIUrl":"10.1016/j.flatc.2025.100876","url":null,"abstract":"<div><div>Defect modified carbon nitride (CN) was prepared from a freeze-dried solution of dicyandiamide and NH₄Cl. Nanocomposites of the defect modified CN and carbon materials were prepared to overcome some of the disadvantages of CN and enhance photocatalytic H₂ production from water splitting. The photocatalysts were thoroughly characterized including porosity, crystallinity, electrochemistry, chemical composition and optical absorption. Inclusion of NH₄Cl produced an increase in surface area with a corresponding increase in active sites. The composite N-D-CN/1QD-D demonstrated the best charge separation efficiency and reduced recombination of the electron-hole pairs, in addition to improved charge density and a reduced charge transfer barrier, which was reflected in H₂ production 3.6 times greater than from pristine CN.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"51 ","pages":"Article 100876"},"PeriodicalIF":5.9,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143927429","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mn-Ni bimetallic microporous sulfide electrode materials for efficient supercapacitor conversion","authors":"Yuke Zhang ,&nbsp;Yanyue Chen ,&nbsp;Wanxin Mai ,&nbsp;Guixia Hao ,&nbsp;Zhaohua Chu ,&nbsp;Xuan Xu ,&nbsp;Yongbo Wu ,&nbsp;Xiaoming Lin","doi":"10.1016/j.flatc.2025.100877","DOIUrl":"10.1016/j.flatc.2025.100877","url":null,"abstract":"<div><div>A hierarchical Ni₂S₃/MnS composite with dual transition metal synergy was developed via a MOF-derived strategy as a high-performance electrode for hybrid supercapacitors. To investigate the charge storage performance of the sulphide in detail, we studied the synergistic mechanism between the two transition metals Ni and Mn in detail. and the introduction of the Mn and Ni components significantly improved the charge storage activity of the sulphide. Specifically, Mn-MOF may partially retain the porous skeleton during vulcanisation, providing a high specific surface area, which is conducive to ion/electron transport; whereas Ni's sulphides are usually highly metallic, which can significantly enhance the conductivity of the material. The electronic interactions between Ni and Mn can modulate the overall energy band structure of the sulphide, forming heterojunction interfaces and facilitating charge separation. This ordered porous structure facilitates the unobstructed diffusion of ions, while also accommodating volume changes during cycling. In performance tests, the Ni₂S₃/MnS composites showed excellent charge storage capability. The Ni<img>Mn synergy was further evidenced by outstanding cycling stability, retaining 61.7 % initial capacitance after 5000 cycles. These results demonstrate the composite's great potential for hybrid supercapacitors.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"51 ","pages":"Article 100877"},"PeriodicalIF":5.9,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143943272","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theranostic applications of graphene-based materials in lung cancer: A review","authors":"Farahnaz Davoodi ,&nbsp;Mohammad Rizehbandi ,&nbsp;Shahrzad Javanshir ,&nbsp;Mohammad G. Dekamin ,&nbsp;Milad Noori ,&nbsp;Aida Iraji","doi":"10.1016/j.flatc.2025.100871","DOIUrl":"10.1016/j.flatc.2025.100871","url":null,"abstract":"<div><div>Graphene-based materials have emerged as promising tools in the field of theranostics, offering unique opportunities for diagnosis, imaging, and targeted therapy in lung cancer (LC). This study reviews the advances and potential applications of graphene-based materials in LC theranostics. The first section discusses the use of graphene-based nanomaterials for enhanced imaging of LC. graphene oxide (GO) and functionalized graphene quantum dots (GQDs) demonstrate exceptional performance as contrast agents in various imaging modalities, including magnetic resonance imaging (MRI), positron emission tomography (PET), and near-infrared fluorescence imaging (NIRF). These nanomaterials offer high sensitivity, improved signal-to-noise ratio, and flexible surface functionalization, enabling accurate detection and localization of LC lesions. The second section highlights the therapeutic applications of graphene-based materials in LC treatment. Graphene nanosheets and graphene-based drug delivery systems exhibit significant drug-loading capacity and controlled release properties. They effectively deliver chemotherapeutic agents, gene therapies, and targeted therapeutic agents to lung tumor sites, minimizing systemic toxicity and enhancing therapeutic efficacy. Additionally, the potential of graphene-based photothermal therapy is explored, where the unique optical properties of graphene nanomaterials enable selective tumor ablation upon laser irradiation. The integration of diagnostic and therapeutic functions in graphene-based theranostic agents offers personalized LC management, including real-time monitoring of treatment response and precise tumor localization. In conclusion, graphene-based materials are highlighted as versatile tools in LC theranostics, providing exceptional imaging capabilities, efficient drug delivery, and synergistic therapeutic effects. However, further research on toxicity, long-term safety, and large-scale clinical evaluations is necessary to realize their full clinical potential.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"51 ","pages":"Article 100871"},"PeriodicalIF":5.9,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143912277","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Achieving enhanced capacitance retention in an extended potential window for pristine co-HAB metal-organic framework supercapacitors","authors":"F.Z. Amir,&nbsp;J.C. Willier","doi":"10.1016/j.flatc.2025.100869","DOIUrl":"10.1016/j.flatc.2025.100869","url":null,"abstract":"<div><div>2D conductive metal-organic frameworks (MOFs) have garnered attention as new functional materials for energy storage devices due to their high porosity, large surface area, structural tailorability, and versatile functionality. However, their generally low conductivity has hindered their application in device applications. Herein, we present an innovative solution-processable method for the fabrication of high-performance pristine cobalt hexaaminobenzene (Co-HAB) metal-organic framework (MOF) supercapacitors. The Co-HAB electrodes were effectively deposited onto nickel foam substrates using electrophoretic deposition (EPD). The EPD induced a layer-by-layer assembly mechanism for the Co-HAB nanosheets, which resulted in a binder free MOF-based symmetric supercapacitor that demonstrated superior electrochemical performance in a wide potential window of 0.0–1.2 V. Notably, the obtained Co-HAB MOF supercapacitors exhibited an impressive conductivity, operating at ultra-high charge-discharge rates of up to 4000 mV s⁻¹, and achieved an outstanding areal specific capacitance of 13.77 mF cm⁻². Furthermore, the Co-HAB supercapacitors exhibited remarkable long-term cycling stability, with 105 % of capacitance retention after 10,000 cycles, marking the best retention reported for an MOF to date. The outstanding performance of the Co-HAB supercapacitor can be attributed to the binder-free EPD process and the conductive 2D MOF nanosheets featuring abundant nanopores, which facilitate efficient electron transfer and fast ion diffusion. These encouraging results suggest a promising avenue for exploring pristine conductive MOFs as functional materials for high-performance supercapacitors and other energy storage solutions.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"51 ","pages":"Article 100869"},"PeriodicalIF":5.9,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874293","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of bio-graphite from waste coffee grounds via catalytic graphitization for sustainable Lithium ion batteries anodes","authors":"JeongA Kim,&nbsp;Donghyeon Yu,&nbsp;Daeup Kim,&nbsp;Jungpil Kim,&nbsp;Junghoon Yang","doi":"10.1016/j.flatc.2025.100867","DOIUrl":"10.1016/j.flatc.2025.100867","url":null,"abstract":"<div><div>This study presents a sustainable approach to synthesizing carbon-based anode materials for lithium-ion batteries (LIBs) using waste coffee grounds. Two types of carbon were prepared: disordered hard carbon (C-HC) via direct carbonization, and highly crystalline graphite-like carbon (C-AG) through iron-catalyzed graphitization at 1500 °C. Structural analysis using X-ray diffraction (XRD) and Raman spectroscopy confirmed the successful transformation from disordered to graphitic carbon. The interlayer spacing decreased from 3.52 Å (C-HC) to 3.36 Å (C-AG), and the I_D/I_G ratio dropped from 1.20 to 0.05, indicating enhanced crystallinity and reduced defect density. C-AG exhibited a high reversible capacity of 286 mAh g⁻¹ and an initial Coulombic efficiency of 85.5 %, attributed to lithium intercalation through the staging mechanism in well-aligned graphene layers. In contrast, C-HC showed a lower capacity of 156 mAh g⁻¹ and an efficiency of 73.9 %, with lithium mainly stored at surface defects and disordered regions. Despite its lower capacity, C-HC demonstrated superior rate performance, retaining 58.0 % of its capacity at 1000 mA g⁻¹, compared to 18.6 % for C-AG. These results reveal a trade-off between structural crystallinity and rate capability, providing insights into the structure-property relationship in biomass-derived carbon anodes. This work demonstrates the feasibility of catalytic graphitization as a pathway to convert biowaste into high-performance graphite materials for energy storage applications.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"51 ","pages":"Article 100867"},"PeriodicalIF":5.9,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848080","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"From graphene to MXenes: Harnessing the power of 2D materials for enhanced sodium-ion battery performance","authors":"Manjot Kaur ,&nbsp;Piyush Sharma ,&nbsp;Rameez Mir ,&nbsp;Kamalpreet Kaur ,&nbsp;Ram K. Sharma ,&nbsp;Akshay Kumar","doi":"10.1016/j.flatc.2025.100866","DOIUrl":"10.1016/j.flatc.2025.100866","url":null,"abstract":"<div><div>In the quest for sustainable energy storage solutions, sodium-ion batteries (SIBs) have emerged as promising alternatives to lithium-ion batteries due to the abundance and low cost of sodium resources. Among the key factors influencing the performance of SIBs, the choice of electrode materials stands out as a critical determinant. Two-dimensional (2D) materials have garnered significant attention in this regard owing to their unique properties and tunable characteristics. This comprehensive review delves into recent advancements in the application of various 2D materials for sodium-ion battery technologies. Specifically, we explore the utilization of graphene, phosphorene, transition metal dichalcogenides (TMDs), metal-organic frameworks (MOFs), and MXenes as electrode materials in SIBs. Through an in-depth analysis of the synthesis methods, structural properties, and electrochemical performance of these materials, this paper provides valuable insights into their potential for enhancing the energy storage capabilities of sodium-ion batteries. Furthermore, the challenges and opportunities associated with the practical implementation of 2D materials in SIBs are discussed, along with perspectives on future research directions aimed at realizing efficient and scalable sodium-ion battery technologies.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"51 ","pages":"Article 100866"},"PeriodicalIF":5.9,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143859254","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}