FlatChem最新文献

{"title":"Surface functionalized MXene as emerging 2D optical sensors for the monitoring of chemical and biological contaminants","authors":"Rameez Ahmad Kumar,&nbsp;Jigneshkumar V. Rohit","doi":"10.1016/j.flatc.2025.100922","DOIUrl":"10.1016/j.flatc.2025.100922","url":null,"abstract":"<div><div>Surface-functionalized MXenes have emerged as highly promising 2D materials for smart optical sensors due to their unique physicochemical properties, including high surface area, tunable surface chemistry, and excellent optical response. These features are enhanced by functionalization of ligands on the surface of MXenes to improve the selectivity, sensitivity, and stability, enabling precise detection of various environmental contaminants such as heavy metals, pesticides, pharmaceuticals, dyes, and biological pathogens. Recent advances have driven the development of fluorescence, surface plasmon resonance (SPR), and surface-enhanced Raman spectroscopy (SERS) based MXene optical sensors, for onsite and real-time monitoring of pollutants. This review highlights the latest progress in synthesis, characterization, and surface modification of MXenes, for the detection of chemical and biological contaminants. Key performance indicators such as limit of detection, reproducibility, response time, and reusability are discussed to evaluate sensing effectiveness. Finally, current challenges and future prospects for MXene-based sensors in sustainable environmental monitoring and regulatory compliance are outlined, offering an in-depth discussion of every aspect of surface functionalized MXene based sensors. This comprehensive discussion paves the way for researchers working in the field of MXene based sensing technology.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"53 ","pages":"Article 100922"},"PeriodicalIF":6.2,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144779466","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":"Incorporation of WCe oxides on Ti3C2Tx/gC3N4 bi-layers: An efficient photocatalyst under visible/sunlight irradiation","authors":"Rubesh Ashok Kumar S. ,&nbsp;Vasvini Mary D. ,&nbsp;Suganya Josephine G.A.","doi":"10.1016/j.flatc.2025.100920","DOIUrl":"10.1016/j.flatc.2025.100920","url":null,"abstract":"<div><div>In this study, WO₃ incorporated CeO₂ on Ti₃C₂T_x/gC₃N₄ bi-layers (WCTG) were prepared using a facile hydrothermal method. The physicochemical properties of the WCTG were analyzed through various methods, including XRD, FT-IR, UV-DRS, AFM, XPS, BET, FE-SEM, HR-TEM, EDAX, and SAED. The XRD analysis indicated that WCTG exhibited a hexagonal crystal structure with a crystallite size of 39.6 nm. Additionally, the UV DRS analysis revealed that WCTG had a band gap energy of 2.79 eV, with its absorption edges confirming that all prepared ratios were situated within the visible spectrum. From the FE-SEM analysis, WCTG exhibited an agglomerated sheet-like morphology. The photocatalytic removal of Orange G (OG) under natural sunlight and visible light irradiation was effectively facilitated by Ti₃C₂T_x, and gC₃N₄-based CeO₂ incorporated WO₃ nanomaterial exhibited an excellent degradation performance of 99.73 % under sunlight (180 min) and 99.8 % under visible light (300 min) irradiations. COD removal percentages for 5 ppm were 96.15 % under sunlight and 95.71 % under visible light. Compared to pristine WO₃ and CeO₂, WCTG exhibited a 2-fold increase in degradation percentage. Various factors were discussed, such as preliminary optimization, kinetics, scavengers, and stability analysis. The results indicated that the presence of two carbon sources and a vast surface area facilitates the improved photocatalytic activities of WCTG under natural visible/sunlight for azo dye degradation.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"53 ","pages":"Article 100920"},"PeriodicalIF":6.2,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144757757","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":"First-principles study on the role of Ti, V, and Sc catalysts in enhancing the catalytic effects of boron oxide monolayer for efficient Lithium-selenium batteries","authors":"R.E. Mapasha ,&nbsp;C. Fwalo ,&nbsp;E. Igumbor ,&nbsp;S.F. Hasan ,&nbsp;T. Hussain","doi":"10.1016/j.flatc.2025.100918","DOIUrl":"10.1016/j.flatc.2025.100918","url":null,"abstract":"<div><div>Ongoing research on lithium‑selenium batteries (LiSeB) aims to overcome setbacks caused by shuttle effects by exploring various cathode additive materials, with a particular focus on 2D materials. These materials are gaining popularity because of their unique properties, such as large surface areas, ballistic electronic transport, mechanical strength, and anisotropy, making them promising candidates for cathode additives in LiSeB. In this study, density functional theory (DFT) was used to investigate the interaction of lithium polyselenides (specifically Li₂Se_x where x = 1, 2, 4, 6, and 8, as well as Se₈) on recently synthesized boron monoxide monolayer (BO). We investigated the influence of Li₂Se_x and Se₈ on BO, focusing on the adsorption energy, the charge density distribution, Gibbs free energy changes, and the metallic characteristics for efficient LiSeB. The results showed that the adsorption energies of these Li₂Se_x and Se₈ on pristine BO are relatively weak, ranging from −0.25 to −1.43 eV. In contrast, doping BO with scandium (Sc) significantly increased the adsorption energies, ranging from −2.65 to −3.74 eV, indicating a notable enhancement compared to other single-atom catalysts (SACs). The strong adsorption energy of Sc-doped BO suggested an improved ability to prevent the dissociation of Li₂Se_x and Se₈ in the electrolyte, which is critical to address the notorious shuttle effects. Charge density distribution analyses further supported the presence of electronic interactions between the substrate and the adsorbed Li₂Se_x and Se₈ via Sc catalysts, as evidenced by charge transfer from the adsorbate to the substrate. Furthermore, the investigation of Gibbs free energies revealed low charge, discharge, and overpotential values (0.1 V for pristine BO and 1.53 V for Sc-doped BO). The Sc-doped BO structure exhibited significantly enhanced metallic characteristics after adsorption of Li₂Se and Li₂Se₄. Furthermore, the low diffusion (1.56 eV) and dissociation (1.72 eV) energy barriers for stable Li₂Se on Sc-doped BO suggested the material's potential to improve electrochemical processes and enable higher charging rates in LiSeB. Ultimately, while pristine BO alone may not effectively address the challenges associated with LiSeB, doping it with Sc substantially enhances its properties as a cathode additive.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"53 ","pages":"Article 100918"},"PeriodicalIF":6.2,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144739345","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":"High-performance SiC/CNT/RGO films through nanowelding engineering for electromagnetic shielding applications: Fabrication and optimization","authors":"Fan Feng ,&nbsp;Zhidong Han ,&nbsp;Yupei Li ,&nbsp;Feizhou Wang ,&nbsp;Changyu Liu ,&nbsp;Qingwen Qu ,&nbsp;Bing Wei ,&nbsp;Qun Wang","doi":"10.1016/j.flatc.2025.100909","DOIUrl":"10.1016/j.flatc.2025.100909","url":null,"abstract":"<div><div>The rapid escalation of electromagnetic pollution has intensified the demand for flexible films demonstrating superior electromagnetic shielding effectiveness. In this study, self-supporting SiC/CNT/RGO films were fabricated using a filtration self-assembly method and subsequently high temperature treatment their and their electromagnetic shielding performance was systematically tuned by adjusting SiC content. The incorporation of carbon nanotubes (CNT) effectively bridges SiC and the graphene matrix, enabling the construction of a highly electron transport conductive network with multi-phase heterogeneous interfaces, thereby enhancing the electromagnetic shielding efficiency. The experimental results show that SiC/CNT/RGO film shows good flexibility and high electromagnetic shielding efficiency. When the addition of SiC is 8.0 %, the average electromagnetic shielding efficiency can reach 66.1 dB, and the conductivity is 14,070 S/m.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"53 ","pages":"Article 100909"},"PeriodicalIF":5.9,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696991","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":"A DFT study of adsorption of LIBs thermal runaway gases by HfS2 surface decorated with Ag3 and Au3 cluster","authors":"Hongyan Ma ,&nbsp;Xinchun Li ,&nbsp;Kun Xie ,&nbsp;Chaowen Xue ,&nbsp;Xiao Liu ,&nbsp;Dongbin Wang","doi":"10.1016/j.flatc.2025.100908","DOIUrl":"10.1016/j.flatc.2025.100908","url":null,"abstract":"<div><div>In this study, the adsorption properties of Ag₃ and Au₃ clusters decorated HfS₂ surfaces for thermal runaway gases (C₂H₄, CH₄ and CO) of lithium ion batteries (LIBs) were investigated by density functional theory (DFT) method. The Perdew-Burke-Ernzerhof (PBE) functional, the generalized gradient approximation (GGA) and the projection augmented plane wave (PAW) method are used in the calculation, and the van der Waals force is corrected by the DFT-D3 method. It is found that when Ag₃ and Au₃ are located directly above Hf atoms, the binding energy is the largest, and the structure is stable. The pure HfS₂ has the best adsorption performance for C2H4. The adsorption performance of Ag₃@HfS₂ and Au₃@HfS₂ for C₂H₄ and CO is improved, and the adsorption performance for CH₄ is poor. The adsorption of C₂H₄ on Au₃@HfS₂ is stronger than that of Ag₃@HfS₂, and the adsorption of CO on Au₃@HfS₂ is chemical adsorption. CH₄ adsorption has little effect on the electronic structure of the system, and C₂H₄ and CO adsorption have significant electronic interaction. The adsorbed gas reduces the work functions of Ag₃@HfS₂ and Au₃@HfS₂, and C₂H₄ loses the most electrons. The adsorption performance of Ag₃@HfS₂ can be regulated by biaxial strain, and the adsorption energy is the largest when the strain is −8 %. The adsorption of Ag₃@HfS₂ is unstable. Au₃@HfS₂ can be used as a CO and C₂H₄ scavenger at room temperature, and it is expected to be used to monitor the thermal runaway gas of lithium ion batteries at high temperature. This study provides a theoretical basis for thermal runaway gas detection of lithium-ion batteries.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"53 ","pages":"Article 100908"},"PeriodicalIF":5.9,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144711073","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":"OCD-graphene: a 2D carbon allotrope with high theoretical capacity for sodium-ion batteries","authors":"Nicolas F. Martins ,&nbsp;José A. Laranjeira ,&nbsp;Julio R. Sambrano","doi":"10.1016/j.flatc.2025.100910","DOIUrl":"10.1016/j.flatc.2025.100910","url":null,"abstract":"<div><div>The performance of the newly designed octagonal-distorted two-dimensional (2D) material, named OCD-graphene, as an anode for sodium-ion batteries (SIBs) is systematically studied using density functional theory (DFT) simulations. The OCD-graphene monolayer exhibits robust dynamic and thermal stability, confirmed by phonon dispersion and ab initio molecular dynamics (AIMD) calculations. This structure shows a significant mechanical response, following the Born-Huang stability criteria. The single Na atom preferentially binds to the octagonal-distorted ring of OCD-graphene with an adsorption energy (<span><math><msub><mi>E</mi><mi>ads</mi></msub></math></span>) of −1.64 eV. Full sodiation results (24 Na atoms) yielding a remarkable capacity of 1339 mAh/g, superior to many traditional anode materials. The <span><math><msub><mi>E</mi><mi>ads</mi></msub></math></span> ranges from −1.49 eV to −0.58 eV, indicating favorable Na interaction with the sheet and suitable charge transfer. AIMD simulations confirm the stability of the system at 300 K. Additionally, Na mobility across OCD-graphene is facilitated by a low migration barrier of 0.12 eV and a high diffusion rate (D ≈ 9.72 × 10⁻³). The electrochemical stability of the Na electrode is verified within a suitable open circuit voltage range (1.49–0.40 V). These findings highlight the potential of OCD-graphene as a high-performance anode material for SIBs, paving the way for further research.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"53 ","pages":"Article 100910"},"PeriodicalIF":5.9,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696983","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":"Scalable fabrication of silicon/activated carbon composite anodes with superior capacity for Lithium-ion batteries","authors":"Thi Nam Pham ,&nbsp;Thi Ngoc Thao Le ,&nbsp;Ngoc Uyen Dao ,&nbsp;Thi Kieu Anh Vo ,&nbsp;Hoang Anh Nguyen ,&nbsp;Thi Thom Nguyen ,&nbsp;Thi Thu Trang Nguyen ,&nbsp;Thai Hoang Nguyen ,&nbsp;Viet Hai Le ,&nbsp;Le Thanh Nguyen Huynh ,&nbsp;Dai Lam Tran ,&nbsp;Thi Mai Thanh Dinh","doi":"10.1016/j.flatc.2025.100907","DOIUrl":"10.1016/j.flatc.2025.100907","url":null,"abstract":"<div><div>Silicon is one of the most attractive anode materials for lithium-ion batteries due to its exceptionally high theoretical capacity (∼3579 mAh g⁻¹). However, its practical implementation is severely restricted by extensive volume changes during lithiation/delithiation, leading to mechanical degradation and rapid capacity fading. To overcome these limitations, silicon/activated carbon (Si/AC) composites containing 10, 20, and 30 wt% Si were synthesized via a scalable ball milling approach. Among them, the Si10/AC composite exhibited optimal structural integrity, high specific surface area, and favorable ion diffusion properties. It delivered a high initial capacity of 1634 mAh g⁻¹ and retained 935 mAh g⁻¹ after 400 cycles at C/10, with a stable Coulombic efficiency of ∼95 %. These results underscore the effectiveness of the carbon matrix in mitigating silicon's volume expansion, enhancing conductivity, and maintaining electrode stability. The Si10/AC architecture offers a promising pathway for the development of high-performance, durable silicon-based anodes for next-generation lithium-ion batteries.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"53 ","pages":"Article 100907"},"PeriodicalIF":5.9,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144597006","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":"The effects of flattening microstructure of disordered hard carbon derived from waste polyethylene terephthalate on ion storage behaviors in sodium-ion batteries","authors":"Hyunju Park,&nbsp;JeongA Kim,&nbsp;Jungpil Kim,&nbsp;Daeup Kim,&nbsp;Junghoon Yang","doi":"10.1016/j.flatc.2025.100905","DOIUrl":"10.1016/j.flatc.2025.100905","url":null,"abstract":"<div><div>This study investigates the synthesis and electrochemical performance of hard carbon anodes derived from polyethylene terephthalate (PET) waste for sodium-ion batteries (SIBs). Given the growing interest in SIBs as cost-effective and sustainable alternatives to lithium-ion batteries (LIBs), the development of suitable anode materials is critical. Graphite, the conventional anode in LIBs, exhibits poor sodium ion storage capability due to thermodynamic instability of Na-graphite intercalation compounds (GICs), necessitating alternative carbon anode materials for SIBs. Hard carbon, with its disordered structure, tunable interlayer spacing, offers a promising solution by mixed sodium storage mechanisms—including surface adsorption, intercalation, and pore filling. In this work, waste PET was carbonized at different temperature conditions (1000 °C for p-LHC, 1250 °C for p-MHC, and 1500 °C for p-HHC) under inert atmosphere to produce upcycled hard carbons with varying structural properties. Characterization using X-ray diffraction (XRD), Raman spectroscopy, and transmission electron microscopy (TEM) revealed progressive crystallization and microstructural evolution with increasing temperature. Electrochemical evaluations reveal that the intermediate-temperature carbonized hard carbon achieved the highest reversible capacity of 269.2 mAh g⁻¹ and demonstrated excellent cycling stability by retaining 96 % of its capacity (260 mAh g⁻¹) after 100 cycles. Notably, p-MHC maintained a high capacity of approximately 200 mAh g⁻¹ even at current density of 1000 mA g⁻¹, indicating remarkable rate capability. This enhanced performance can be attributed to its transitional microstructure, which facilitates both sloping-type (surface-driven) and plateau-type (intercalation-driven) sodium storage mechanisms. Our findings highlight the potential of converting waste PET into high-value added hard carbon anodes by regulating its microstructure, offering the dual benefits of addressing environmental issues and advancing sustainable energy storage technologies.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"52 ","pages":"Article 100905"},"PeriodicalIF":5.9,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144517491","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":"Highly sensitive voltammetric detection of 4-nitrobenzoic acid using Zn2SnO4/porous graphene oxide nanosheets composite electrode","authors":"Kavitha Balasubramanian ,&nbsp;Saranvignesh Alagarsamy ,&nbsp;Michael Ruby Raj ,&nbsp;Shen Ming Chen ,&nbsp;Ramanjaneyulu Seemaladinne ,&nbsp;J. Gandhiraj ,&nbsp;Srikanth Cheemalapati ,&nbsp;Chelladurai Karuppiah ,&nbsp;Chun-Chen Yang ,&nbsp;Sayee Kannan Ramaraj","doi":"10.1016/j.flatc.2025.100906","DOIUrl":"10.1016/j.flatc.2025.100906","url":null,"abstract":"<div><div>Detecting 4-nitrobenzoic acid (4-NBA) is crucial due to its prevalence as an industrial pollutant and associated health hazards. In this study, we synthesized a novel stannate-based nanocomposite, Zn₂SnO₄/porous graphene oxide nanosheets (Zn₂SnO₄/PGO), through a facile hydrothermal method followed by ultrasonication-assisted dispersion. For the first time, this Zn₂SnO₄/PGO nanocomposite was employed as an electrode modifier for 4-NBA detection. The structural and physicochemical properties of the synthesized Zn₂SnO₄/PGO nanocomposite were systematically characterized using various spectroscopic techniques. Electrochemical studies, including electrochemical impedance spectroscopy (EIS), cyclic voltammetry (CV), and differential pulse voltammetry (DPV), demonstrated that the Zn₂SnO₄/PGO-modified electrode has a significantly enhanced electroactive surface area and efficient electron transport, resulting in superior electrocatalytic activity for 4-NBA detection. From the DPV quantification experiments, the limit of detection was calculated as 3.3 nM within the linear detection range of 0.1–231 μM. The sensor demonstrated high accuracy, repeatability, reproducibility, and long-term stability. Anti-interference studies indicated no significant cathodic potential shifts in the presence of common interfering species. Finally, the Zn₂SnO₄/PGO-modified sensor was successfully applied to detect 4-NBA in real samples, including human urine, river water, and wastewater, showing excellent recovery rates. These findings confirm the sensor's potential for reliable and sensitive electrochemical monitoring of 4-NBA in different matrices, underscoring the importance of environmental safety and public health protections.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"52 ","pages":"Article 100906"},"PeriodicalIF":5.9,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144517492","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":"Anchoring performance of metallic penta-PBN monolayer in lithium–sulfur (Li–S) batteries","authors":"Nicolas F. Martins ,&nbsp;Warda Elaggoune ,&nbsp;José. A.S. Laranjeira ,&nbsp;Yusuf Zuntu Abdullahi ,&nbsp;Julio R. Sambrano","doi":"10.1016/j.flatc.2025.100895","DOIUrl":"10.1016/j.flatc.2025.100895","url":null,"abstract":"<div><div>Mitigating the shuttle effect induced by lithium polysulfides (LiPSs) is essential for improving the performance of lithium–sulfur (Li–S) batteries. In this study, we employ density functional theory (DFT) to investigate the suitability of a metallic pentagonal PBN (penta-PBN) monolayer as an anchoring material for S<span><math><msub><mrow></mrow><mrow><mn>8</mn></mrow></msub></math></span> and Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>S<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span> species (x = 1, 2, 4, 6, 8). The penta-PBN surface exhibits strong adsorption toward LiPSs, with binding energies ranging from −0.74 to −5.21 eV, and notable charge transfer, particularly for Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>S<span><math><msub><mrow></mrow><mrow><mn>8</mn></mrow></msub></math></span> (−0.821e) and Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>S<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> (−0.883e), indicative of chemisorption. Density of states (DOS) analysis confirms that penta-PBN retains its metallic character upon adsorption, ensuring continuous electron transport. Furthermore, nudged elastic band (NEB) calculations reveal low diffusion barriers for Li and Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>S, highlighting excellent ionic mobility. These results underscore the promise of penta-PBN as a robust anchoring platform for next-generation Li–S battery cathodes.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"52 ","pages":"Article 100895"},"PeriodicalIF":5.9,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144481634","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}