Pub Date : 2025-09-01Epub 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":"2025-09-01","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 : 2025-09-01Epub 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":"2025-09-01","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 : 2025-09-01Epub 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":"2025-09-01","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 : 2025-09-01Epub 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":"2025-09-01","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 : 2025-09-01Epub 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":"2025-09-01","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 : 2025-09-01Epub 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":"2025-09-01","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 : 2025-09-01Epub 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":"2025-09-01","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 : 2025-07-01Epub Date: 2025-05-29DOI: 10.1016/j.flatc.2025.100892
Hanyu Liu , Mingcai Xie , Jinling Ma , Zhihong Wei , Daocheng Hong , Yuxi Tian
Photostability is a crucial parameter of fluorescent dyes for their applications as probes, sensors, and labels. However, most dyes face a significant challenge of photobleaching under continuous light excitation in the format of film. In this study, we discovered that the photostability of Rhodamine 6G films can be significantly enhanced by the addition of ascorbic acid (AA). Such improvement of photostability by AA is also proved to be effective at single molecule level. We attributed the photostability improvement to the efficient elimination of the triplet state and free radicals of Rh-6G by AA via electron transfer, allowing for rapid recovery to the fluorescent state, and reduce the probability to react with oxygen. This finding not only offers an effective strategy for improving the photostability of fluorescent dyes with potential applications in molecular devices, but also enhances our understanding of the underlying photophysical and photochemical mechanisms.
{"title":"Effective photostability improvements of rhodamine 6G film via antioxidant addition","authors":"Hanyu Liu , Mingcai Xie , Jinling Ma , Zhihong Wei , Daocheng Hong , Yuxi Tian","doi":"10.1016/j.flatc.2025.100892","DOIUrl":"10.1016/j.flatc.2025.100892","url":null,"abstract":"<div><div>Photostability is a crucial parameter of fluorescent dyes for their applications as probes, sensors, and labels. However, most dyes face a significant challenge of photobleaching under continuous light excitation in the format of film. In this study, we discovered that the photostability of Rhodamine 6G films can be significantly enhanced by the addition of ascorbic acid (AA). Such improvement of photostability by AA is also proved to be effective at single molecule level. We attributed the photostability improvement to the efficient elimination of the triplet state and free radicals of Rh-6G by AA via electron transfer, allowing for rapid recovery to the fluorescent state, and reduce the probability to react with oxygen. This finding not only offers an effective strategy for improving the photostability of fluorescent dyes with potential applications in molecular devices, but also enhances our understanding of the underlying photophysical and photochemical mechanisms.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"52 ","pages":"Article 100892"},"PeriodicalIF":5.9,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144211903","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 : 2025-07-01Epub Date: 2025-06-13DOI: 10.1016/j.flatc.2025.100900
Rimsha Perveen , Shumaila Bibi , Mohammad Danish , Sadia Atta , Sobhy M. Ibrahim , Sadam Hussain , Muhammad Ahmad Wattoo , Shu-Juan Bao , Aziz Ur Rehman
The fabrication of earth-abundant and highly efficient electrocatalysts to replace benchmark materials such as RuO2 and IrO2 has attained significant attention from experts for advancing clean energy processes, particularly through the oxygen evolution reaction (OER) in alkaline solutions. Presented work describes a new two-dimensional MoS2 nanoflower doped with molybdenum and zirconium (MoZrO3/MoS2) synthesized via a facile and efficient in situ hydrothermal strategy. This robust and cost-effective electrocatalyst demonstrates superior activity, stability, and scalability for electrocatalytic applications. The MoZrO3/MoS2 nanostructure exhibits a highly synergistic interaction, probably due to the incorporation of the metallic MoZrO3 phase, which significantly enhances electronic conductivity, reduces charge transfer resistance, and maximizes active site availability. Comprehensive characterization, including FTIR, XRD, and SEM analyses, confirmed the crystalline and structural integrity of the synthesized material. Notably, the MoZrO3/MoS2 composite achieved an impressively low overpotential of 0.252 V at 10 mA cm−2, outperforming both pristine MoS2 (0.303 V) and CuZrO3/MoS2 (0.283 V) in identical conditions. The nanocomposite also exhibits exceptional kinetics with a Tafel slope of 43.5 mV dec−1 and robust long-term stability, maintaining performance over 24 h of continuous operation. DFT analysis further validates the synergistic interaction by revealing reduced bandgap, enhanced density of states, and favorable charge distribution at the interface, supporting the experimentally observed high OER activity. These remarkable properties highlight the ability of MoZrO3/MoS2 as a stable, efficient, scalable and heterostructured electrocatalyst for OER. This study not only highlights a promising pathway for the design earth-abundant materials electrocatalysts as alternative to noble-metal-based catalysts for future innovations in cost-effective and sustainable energy conversion technologies.
制备储量丰富且高效的电催化剂以取代基准材料如RuO2和IrO2，已经引起了专家们的极大关注，以推进清洁能源工艺，特别是通过碱性溶液中的出氧反应（OER）。本文描述了一种新的二维掺杂钼锆的MoS2纳米花（MoZrO3/MoS2），通过一种简单有效的原位水热策略合成。这种稳健且经济高效的电催化剂在电催化应用中表现出卓越的活性、稳定性和可扩展性。MoZrO3/MoS2纳米结构表现出高度的协同相互作用，这可能是由于金属MoZrO3相的掺入，从而显著提高了电子导电性，降低了电荷转移电阻，并最大化了活性位点的可用性。综合表征，包括FTIR， XRD和SEM分析，证实了合成材料的晶体和结构完整性。值得注意的是，MoZrO3/MoS2复合材料在10 mA cm - 2条件下获得了0.252 V的过电位，优于原始MoS2 （0.303 V）和CuZrO3/MoS2 （0.283 V）。该纳米复合材料还表现出优异的动力学性能，其塔菲尔斜率为43.5 mV dec−1，具有强大的长期稳定性，可在24小时的连续运行中保持性能。DFT分析进一步验证了协同作用，揭示了带隙减小、态密度增强和界面上有利的电荷分布，支持了实验观察到的高OER活性。这些显著的性能突出了MoZrO3/MoS2作为OER的稳定、高效、可扩展和异质结构电催化剂的能力。这项研究不仅为设计富含地球资源的电催化剂作为贵金属基催化剂的替代品，在未来的创新中具有成本效益和可持续的能源转换技术提供了一条有希望的途径。
{"title":"Tailoring of hierarchical MoZrO3/MoS2 for unrivaled efficient Electrocatalytic oxygen evolution process","authors":"Rimsha Perveen , Shumaila Bibi , Mohammad Danish , Sadia Atta , Sobhy M. Ibrahim , Sadam Hussain , Muhammad Ahmad Wattoo , Shu-Juan Bao , Aziz Ur Rehman","doi":"10.1016/j.flatc.2025.100900","DOIUrl":"10.1016/j.flatc.2025.100900","url":null,"abstract":"<div><div>The fabrication of earth-abundant and highly efficient electrocatalysts to replace benchmark materials such as RuO<sub>2</sub> and IrO<sub>2</sub> has attained significant attention from experts for advancing clean energy processes, particularly through the oxygen evolution reaction (OER) in alkaline solutions. Presented work describes a new two-dimensional MoS<sub>2</sub> nanoflower doped with molybdenum and zirconium (MoZrO<sub>3</sub>/MoS<sub>2</sub>) synthesized via a facile and efficient in situ hydrothermal strategy. This robust and cost-effective electrocatalyst demonstrates superior activity, stability, and scalability for electrocatalytic applications. The MoZrO<sub>3</sub>/MoS<sub>2</sub> nanostructure exhibits a highly synergistic interaction, probably due to the incorporation of the metallic MoZrO<sub>3</sub> phase, which significantly enhances electronic conductivity, reduces charge transfer resistance, and maximizes active site availability. Comprehensive characterization, including FTIR, XRD, and SEM analyses, confirmed the crystalline and structural integrity of the synthesized material. Notably, the MoZrO<sub>3</sub>/MoS<sub>2</sub> composite achieved an impressively low overpotential of 0.252 V at 10 mA cm<sup>−2</sup>, outperforming both pristine MoS<sub>2</sub> (0.303 V) and CuZrO<sub>3</sub>/MoS<sub>2</sub> (0.283 V) in identical conditions. The nanocomposite also exhibits exceptional kinetics with a Tafel slope of 43.5 mV dec<sup>−1</sup> and robust long-term stability, maintaining performance over 24 h of continuous operation. DFT analysis further validates the synergistic interaction by revealing reduced bandgap, enhanced density of states, and favorable charge distribution at the interface, supporting the experimentally observed high OER activity. These remarkable properties highlight the ability of MoZrO<sub>3</sub>/MoS<sub>2</sub> as a stable, efficient, scalable and heterostructured electrocatalyst for OER. This study not only highlights a promising pathway for the design earth-abundant materials electrocatalysts as alternative to noble-metal-based catalysts for future innovations in cost-effective and sustainable energy conversion technologies.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"52 ","pages":"Article 100900"},"PeriodicalIF":5.9,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297336","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 : 2025-07-01Epub Date: 2025-05-26DOI: 10.1016/j.flatc.2025.100891
Mohd. Shkir, Atif Mossad Ali
The creation of sophisticated S-scheme heterojunction photocatalysts presents a pioneering approach to enhance pollutant degradation through improved charge separation and light absorption. This study introduces a novel 2D/3D BiOBr/TiO2 S-scheme heterojunction photocatalyst designed to elevate the degradation efficiency of ciprofloxacin (CIP), an antibiotic contaminant, when exposed to natural sunlight. Characterization of the structure and morphology confirmed the successful integration of BiOBr nanosheets onto TiO2 nanoparticles, resulting in an optimized heterostructure. Both TiO2 and the BiOBr-modified TiO2 (BiOBr/TiO2) were synthesized using a facile hydrothermal method followed by a slow evaporation process. The BiOBr/TiO2 composite exhibited significantly enhanced visible-light absorption compared to pure TiO2, attributed to the light-absorbing properties of BiOBr and the effective formation of the S-scheme heterojunction. This configuration facilitated efficient charge separation, as demonstrated by photoluminescence (PL) quenching and decreased charge-transfer resistance observed in electrochemical impedance spectroscopy (EIS) analyses. The S-scheme mechanism enabled selective recombination of low-energy charge carriers while retaining high-energy electrons and holes, thus maximizing redox potential. Under sunlight irradiation, the BiOBr/TiO2 composite achieved an impressive 93 % photocatalytic degradation of CIP, significantly outperforming both standalone TiO2 and BiOBr. Trapping experiments highlighted the crucial roles of hydroxyl radicals (•OH−) and superoxide radicals (•O2−) as reactive species driving the degradation process. This research underscores the substantial potential of S-scheme heterojunction photocatalysts for advanced wastewater treatment applications, offering a sustainable and effective solution to environmental remediation challenges.
{"title":"Novel 2D/3D BiOBr/TiO2 S-scheme heterostructures photocatalyst fabrication for remarkable ciprofloxacin degradation under solar light","authors":"Mohd. Shkir, Atif Mossad Ali","doi":"10.1016/j.flatc.2025.100891","DOIUrl":"10.1016/j.flatc.2025.100891","url":null,"abstract":"<div><div>The creation of sophisticated S-scheme heterojunction photocatalysts presents a pioneering approach to enhance pollutant degradation through improved charge separation and light absorption. This study introduces a novel 2D/3D BiOBr/TiO<sub>2</sub> S-scheme heterojunction photocatalyst designed to elevate the degradation efficiency of ciprofloxacin (CIP), an antibiotic contaminant, when exposed to natural sunlight. Characterization of the structure and morphology confirmed the successful integration of BiOBr nanosheets onto TiO<sub>2</sub> nanoparticles, resulting in an optimized heterostructure. Both TiO<sub>2</sub> and the BiOBr-modified TiO<sub>2</sub> (BiOBr/TiO<sub>2</sub>) were synthesized using a facile hydrothermal method followed by a slow evaporation process. The BiOBr/TiO<sub>2</sub> composite exhibited significantly enhanced visible-light absorption compared to pure TiO<sub>2</sub>, attributed to the light-absorbing properties of BiOBr and the effective formation of the S-scheme heterojunction. This configuration facilitated efficient charge separation, as demonstrated by photoluminescence (PL) quenching and decreased charge-transfer resistance observed in electrochemical impedance spectroscopy (EIS) analyses. The S-scheme mechanism enabled selective recombination of low-energy charge carriers while retaining high-energy electrons and holes, thus maximizing redox potential. Under sunlight irradiation, the BiOBr/TiO<sub>2</sub> composite achieved an impressive 93 % photocatalytic degradation of CIP, significantly outperforming both standalone TiO<sub>2</sub> and BiOBr. Trapping experiments highlighted the crucial roles of hydroxyl radicals (•OH<sup>−</sup>) and superoxide radicals (•O<sub>2</sub><sup>−</sup>) as reactive species driving the degradation process. This research underscores the substantial potential of S-scheme heterojunction photocatalysts for advanced wastewater treatment applications, offering a sustainable and effective solution to environmental remediation challenges.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"52 ","pages":"Article 100891"},"PeriodicalIF":5.9,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144169623","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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