Pub Date : 2025-08-12DOI: 10.1016/j.flatc.2025.100924
Ecenur Daşdemir , Nilgün Şen , Lokman Liv
A cost-effective, easily fabricated, disposable, and highly selective electrochemical platform was fabricated for the sensitive detection of hazardous explosive picric acid in real samples. This innovative electrode was constructed by immobilizing multi-walled carbon nanotubes, gold clusters, and thiophenecarboxaldehyde onto a graphite surface. Comprehensive characterization of the manufactured sensor was carried out using cyclic voltammetry, scanning electron microscopy, energy-dispersive X-ray spectroscopy, and X-ray photoelectron spectroscopy techniques. The proposed electrode exhibited remarkable analytical performance, achieving a high calibration sensitivity of , an exceptionally low detection limit of 12 μg/L, and broad linear ranges of 25–400 μg/L and 1–16 mg/L. The fabricated electrode exhibited a 297 % increase in current compared to the bare electrode. This enhancement was attributed to mechanisms analogous to the Henry reaction and acid-base interactions. In addition, the sensor demonstrated excellent repeatability and reproducibility (relative standard deviation (RSD) <5 %) along with impressive stability, maintaining 97.3 % of its signal after seven days. To ensure accuracy, the proposed method was validated using Elements in Soil (UME EnvCRM 03) and Elements in Wastewater (UME CRM 1204) certified reference materials, yielding recovery rates between 96.88 % and 103.56 % and RSD values lower than 4.50 %. These results confirm the high reliability and accuracy of the developed sensor and the analytical method.
{"title":"Boosted sensing performance of picric acid explosive in wastewater and soil samples using disposable carbon electrodes immobilized with thiophenecarboxaldehyde and gold clusters","authors":"Ecenur Daşdemir , Nilgün Şen , Lokman Liv","doi":"10.1016/j.flatc.2025.100924","DOIUrl":"10.1016/j.flatc.2025.100924","url":null,"abstract":"<div><div>A cost-effective, easily fabricated, disposable, and highly selective electrochemical platform was fabricated for the sensitive detection of hazardous explosive picric acid in real samples. This innovative electrode was constructed by immobilizing multi-walled carbon nanotubes, gold clusters, and thiophenecarboxaldehyde onto a graphite surface. Comprehensive characterization of the manufactured sensor was carried out using cyclic voltammetry, scanning electron microscopy, energy-dispersive X-ray spectroscopy, and X-ray photoelectron spectroscopy techniques. The proposed electrode exhibited remarkable analytical performance, achieving a high calibration sensitivity of <span><math><mn>26.44</mn><mspace></mspace><mi>μA</mi><mo>.</mo><mi>L</mi><mo>.</mo><msup><mi>mg</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup><mo>.</mo><msup><mi>cm</mi><mrow><mo>−</mo><mn>2</mn></mrow></msup></math></span>, an exceptionally low detection limit of 12 μg/L, and broad linear ranges of 25–400 μg/L and 1–16 mg/L. The fabricated electrode exhibited a 297 % increase in current compared to the bare electrode. This enhancement was attributed to mechanisms analogous to the Henry reaction and acid-base interactions. In addition, the sensor demonstrated excellent repeatability and reproducibility (relative standard deviation (RSD) <5 %) along with impressive stability, maintaining 97.3 % of its signal after seven days. To ensure accuracy, the proposed method was validated using Elements in Soil (UME EnvCRM 03) and Elements in Wastewater (UME CRM 1204) certified reference materials, yielding recovery rates between 96.88 % and 103.56 % and RSD values lower than 4.50 %. These results confirm the high reliability and accuracy of the developed sensor and the analytical method.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"53 ","pages":"Article 100924"},"PeriodicalIF":6.2,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144863734","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}
Pub Date : 2025-08-09DOI: 10.1016/j.flatc.2025.100921
Pengcheng Zhang, Yajun Ji, Bin Zhang, Shixiong Zhang, Shulei Wang, Peng Zhou
For the purpose of further boosting the electrochemical properties of transition metal sulfide electrode materials, constructing heterojunction is an effective strategy. Under this circumstance, CuS/CoS heterojunction with unique hierarchical flower-like morphology is synthesized via a simple two-step Cyclic Voltammetry (CV) electrodeposition. The newly acquired flower-like structure significantly enlarges the contact area between the electrode material and electrolyte while also increasing the material's active sites. Additionally, a distinct synergistic interaction between CuS and CoS is demonstrated. More importantly, the build-in internal electric field among heterojunction can effectively separate the electrons and holes, so as to achieve improved conductivity, which is also undoubtedly beneficial to enhance the redox kinetics. The combination of these advantages ultimately yields outstanding capacitance characteristics, achieving 0.79 mWh cm−2 (7.09 F cm−2 at 2 mA cm−2) and remarkable cycle life (68.17 % retention over 8500 cycles). Notably, the corresponding assembled asymmetric supercapacitor (ASC) device can achieve up to an energy density of 1.04 mW h cm−2 at a power density of 5.91 mW cm−2 and 71.85 % capacity retention at 8500 cycles, surpassing most other relevant reports. All in all, the developed heterojunction presents significant potential as high-performance energy storage electrode material and provides a practical and effective pathway for advancing the field of energy storage.
为了进一步提高过渡金属硫化物电极材料的电化学性能，构建异质结是一种有效的策略。在这种情况下，通过简单的两步循环伏安法（CV）电沉积，合成了具有独特分层花状形貌的cu /CoS异质结。新获得的花状结构显着扩大了电极材料和电解质之间的接触面积，同时也增加了材料的活性位点。此外，还证明了cu和CoS之间存在明显的协同相互作用。更重要的是，异质结之间内置的内部电场可以有效地分离电子和空穴，从而达到提高电导率的目的，这无疑也有利于提高氧化还原动力学。这些优点的结合最终产生了出色的电容特性，达到0.79 mWh cm - 2（在2 mA cm - 2下为7.09 F cm - 2）和卓越的循环寿命（在8500次循环中保持68.17%）。值得注意的是，相应的非对称超级电容器（ASC）装置可以在5.91 mW cm - 2的功率密度下实现高达1.04 mW h cm - 2的能量密度，并且在8500次循环时保持71.85%的容量，超过了大多数其他相关报道。总之，所开发的异质结作为高性能储能电极材料具有巨大的潜力，为推进储能领域的发展提供了一条实用有效的途径。
{"title":"CuS/CoS heterojunction with enhanced redox kinetics via electrodeposition for high-performance supercapacitors","authors":"Pengcheng Zhang, Yajun Ji, Bin Zhang, Shixiong Zhang, Shulei Wang, Peng Zhou","doi":"10.1016/j.flatc.2025.100921","DOIUrl":"10.1016/j.flatc.2025.100921","url":null,"abstract":"<div><div>For the purpose of further boosting the electrochemical properties of transition metal sulfide electrode materials, constructing heterojunction is an effective strategy. Under this circumstance, CuS/CoS heterojunction with unique hierarchical flower-like morphology is synthesized via a simple two-step Cyclic Voltammetry (CV) electrodeposition. The newly acquired flower-like structure significantly enlarges the contact area between the electrode material and electrolyte while also increasing the material's active sites. Additionally, a distinct synergistic interaction between CuS and CoS is demonstrated. More importantly, the build-in internal electric field among heterojunction can effectively separate the electrons and holes, so as to achieve improved conductivity, which is also undoubtedly beneficial to enhance the redox kinetics. The combination of these advantages ultimately yields outstanding capacitance characteristics, achieving 0.79 mWh cm<sup>−2</sup> (7.09 F cm<sup>−2</sup> at 2 mA cm<sup>−2</sup>) and remarkable cycle life (68.17 % retention over 8500 cycles). Notably, the corresponding assembled asymmetric supercapacitor (ASC) device can achieve up to an energy density of 1.04 mW h cm<sup>−2</sup> at a power density of 5.91 mW cm<sup>−2</sup> and 71.85 % capacity retention at 8500 cycles, surpassing most other relevant reports. All in all, the developed heterojunction presents significant potential as high-performance energy storage electrode material and provides a practical and effective pathway for advancing the field of energy storage.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"53 ","pages":"Article 100921"},"PeriodicalIF":6.2,"publicationDate":"2025-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826367","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}
Pub Date : 2025-08-05DOI: 10.1016/j.flatc.2025.100922
Rameez Ahmad Kumar, Jigneshkumar V. Rohit
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.
{"title":"Surface functionalized MXene as emerging 2D optical sensors for the monitoring of chemical and biological contaminants","authors":"Rameez Ahmad Kumar, 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}
Pub Date : 2025-07-30DOI: 10.1016/j.flatc.2025.100920
Rubesh Ashok Kumar S. , Vasvini Mary D. , Suganya Josephine G.A.
In this study, WO3 incorporated CeO2 on Ti3C2Tx/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 Ti3C2Tx, 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.
{"title":"Incorporation of WCe oxides on Ti3C2Tx/gC3N4 bi-layers: An efficient photocatalyst under visible/sunlight irradiation","authors":"Rubesh Ashok Kumar S. , Vasvini Mary D. , 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, WO<sub>3</sub> incorporated CeO<sub>2</sub> on Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>/gC<sub>3</sub>N<sub>4</sub> 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 Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>, and gC<sub>3</sub>N<sub>4</sub>-based CeO<sub>2</sub> incorporated WO<sub>3</sub> 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 WO<sub>3</sub> and CeO<sub>2</sub>, 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}
Pub Date : 2025-07-28DOI: 10.1016/j.flatc.2025.100918
R.E. Mapasha , C. Fwalo , E. Igumbor , S.F. Hasan , T. Hussain
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 Li2Sex where x = 1, 2, 4, 6, and 8, as well as Se8) on recently synthesized boron monoxide monolayer (BO). We investigated the influence of Li2Sex 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 Li2Sex 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 Li2Sex 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 Li2Sex 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.
{"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 , C. Fwalo , E. Igumbor , S.F. Hasan , 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 Li<sub>2</sub>Se<sub>x</sub> where x = 1, 2, 4, 6, and 8, as well as Se<sub>8</sub>) on recently synthesized boron monoxide monolayer (BO). We investigated the influence of Li<sub>2</sub>Se<sub>x</sub> and Se<sub>8</sub> 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 Li<sub>2</sub>Se<sub>x</sub> and Se<sub>8</sub> 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 Li<sub>2</sub>Se<sub>x</sub> and Se<sub>8</sub> 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 Li<sub>2</sub>Se<sub>x</sub> and Se<sub>8</sub> 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 Li<sub>2</sub>Se and Li<sub>2</sub>Se<sub>4</sub>. Furthermore, the low diffusion (1.56 eV) and dissociation (1.72 eV) energy barriers for stable Li<sub>2</sub>Se 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}
Pub Date : 2025-07-21DOI: 10.1016/j.flatc.2025.100909
Fan Feng , Zhidong Han , Yupei Li , Feizhou Wang , Changyu Liu , Qingwen Qu , Bing Wei , Qun Wang
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.
{"title":"High-performance SiC/CNT/RGO films through nanowelding engineering for electromagnetic shielding applications: Fabrication and optimization","authors":"Fan Feng , Zhidong Han , Yupei Li , Feizhou Wang , Changyu Liu , Qingwen Qu , Bing Wei , 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}
Pub Date : 2025-07-18DOI: 10.1016/j.flatc.2025.100908
Hongyan Ma , Xinchun Li , Kun Xie , Chaowen Xue , Xiao Liu , Dongbin Wang
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.
{"title":"A DFT study of adsorption of LIBs thermal runaway gases by HfS2 surface decorated with Ag3 and Au3 cluster","authors":"Hongyan Ma , Xinchun Li , Kun Xie , Chaowen Xue , Xiao Liu , 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 Ag<sub>3</sub> and Au<sub>3</sub> clusters decorated HfS<sub>2</sub> surfaces for thermal runaway gases (C<sub>2</sub>H<sub>4</sub>, CH<sub>4</sub> 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 Ag<sub>3</sub> and Au<sub>3</sub> are located directly above Hf atoms, the binding energy is the largest, and the structure is stable. The pure HfS<sub>2</sub> has the best adsorption performance for C2H4. The adsorption performance of Ag<sub>3</sub>@HfS<sub>2</sub> and Au<sub>3</sub>@HfS<sub>2</sub> for C<sub>2</sub>H<sub>4</sub> and CO is improved, and the adsorption performance for CH<sub>4</sub> is poor. The adsorption of C<sub>2</sub>H<sub>4</sub> on Au<sub>3</sub>@HfS<sub>2</sub> is stronger than that of Ag<sub>3</sub>@HfS<sub>2</sub>, and the adsorption of CO on Au<sub>3</sub>@HfS<sub>2</sub> is chemical adsorption. CH<sub>4</sub> adsorption has little effect on the electronic structure of the system, and C<sub>2</sub>H<sub>4</sub> and CO adsorption have significant electronic interaction. The adsorbed gas reduces the work functions of Ag<sub>3</sub>@HfS<sub>2</sub> and Au<sub>3</sub>@HfS<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub> loses the most electrons. The adsorption performance of Ag<sub>3</sub>@HfS<sub>2</sub> can be regulated by biaxial strain, and the adsorption energy is the largest when the strain is −8 %. The adsorption of Ag<sub>3</sub>@HfS<sub>2</sub> is unstable. Au<sub>3</sub>@HfS<sub>2</sub> can be used as a CO and C<sub>2</sub>H<sub>4</sub> 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}
Pub Date : 2025-07-14DOI: 10.1016/j.flatc.2025.100910
Nicolas F. Martins , José A. Laranjeira , Julio R. Sambrano
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 () 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 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.
{"title":"OCD-graphene: a 2D carbon allotrope with high theoretical capacity for sodium-ion batteries","authors":"Nicolas F. Martins , José A. Laranjeira , 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<sup>−3</sup>). 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}
Pub Date : 2025-07-04DOI: 10.1016/j.flatc.2025.100907
Thi Nam Pham , Thi Ngoc Thao Le , Ngoc Uyen Dao , Thi Kieu Anh Vo , Hoang Anh Nguyen , Thi Thom Nguyen , Thi Thu Trang Nguyen , Thai Hoang Nguyen , Viet Hai Le , Le Thanh Nguyen Huynh , Dai Lam Tran , Thi Mai Thanh Dinh
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.
由于其极高的理论容量（~ 3579 mAh g - 1），硅是锂离子电池最具吸引力的负极材料之一。然而，它的实际实施受到锂化/消瘦过程中大量体积变化的严重限制，导致机械降解和容量快速衰减。为了克服这些限制，通过可扩展的球磨方法合成了含有10%、20%和30% Si的硅/活性炭（Si/AC）复合材料。其中Si10/AC复合材料具有最佳的结构完整性、较高的比表面积和良好的离子扩散性能。它提供了1634 mAh g - 1的高初始容量，并在C/10下循环400次后保持935 mAh g - 1，库仑效率稳定在约95%。这些结果强调了碳基体在减轻硅的体积膨胀、提高导电性和保持电极稳定性方面的有效性。Si10/AC结构为下一代锂离子电池高性能、耐用的硅基阳极的开发提供了一条有前途的途径。
{"title":"Scalable fabrication of silicon/activated carbon composite anodes with superior capacity for Lithium-ion batteries","authors":"Thi Nam Pham , Thi Ngoc Thao Le , Ngoc Uyen Dao , Thi Kieu Anh Vo , Hoang Anh Nguyen , Thi Thom Nguyen , Thi Thu Trang Nguyen , Thai Hoang Nguyen , Viet Hai Le , Le Thanh Nguyen Huynh , Dai Lam Tran , 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<sup>−1</sup>). 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<sup>−1</sup> and retained 935 mAh g<sup>−1</sup> 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}
Pub Date : 2025-07-01DOI: 10.1016/j.flatc.2025.100905
Hyunju Park, JeongA Kim, Jungpil Kim, Daeup Kim, Junghoon Yang
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.
研究了以聚对苯二甲酸乙二醇酯（PET）为原料制备的钠离子电池（sib）用硬碳阳极的合成及其电化学性能。鉴于sib作为锂离子电池（lib）的成本效益和可持续替代品的兴趣日益增长，开发合适的阳极材料至关重要。石墨作为锂离子电池的传统阳极，由于na -石墨插层化合物（gic）的热力学不稳定性，其钠离子存储能力较差，因此需要替代碳作为锂离子电池的阳极材料。硬碳结构无序，层间间距可调，通过表面吸附、插层和孔隙填充等混合钠储存机制，为钠离子提供了一种很有前途的解决方案。在惰性气氛下，在不同温度条件下（p-LHC为1000°C， p-MHC为1250°C， p-HHC为1500°C）对废PET进行碳化，生产出具有不同结构性能的升级再生硬碳。利用x射线衍射（XRD）、拉曼光谱（Raman spectroscopy）和透射电子显微镜（TEM）对其进行了表征，发现随着温度的升高，晶体逐渐结晶，微观结构逐渐演变。电化学评价表明，中温碳化硬质碳的可逆容量达到了最高的269.2 mAh g−1，并且在100次循环后仍能保持96%的容量（260 mAh g−1），表现出优异的循环稳定性。值得注意的是，即使在电流密度为1000 mA g−1的情况下，p-MHC也保持了约200 mAh g−1的高容量，表明了卓越的倍率能力。这种增强的性能可归因于其过渡结构，有利于斜坡型（表面驱动）和平台型（插层驱动）钠储存机制。我们的研究结果强调了通过调节其微观结构将废弃PET转化为高附加值硬碳阳极的潜力，提供了解决环境问题和推进可持续能源存储技术的双重好处。
{"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, JeongA Kim, Jungpil Kim, Daeup Kim, 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<sup>−1</sup> and demonstrated excellent cycling stability by retaining 96 % of its capacity (260 mAh g<sup>−1</sup>) after 100 cycles. Notably, p-MHC maintained a high capacity of approximately 200 mAh g<sup>−1</sup> even at current density of 1000 mA g<sup>−1</sup>, 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}
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