FlatChem最新文献_第9页

Construction of single-site catalysts by synergism of micropore trapping and nitrogen anchoring: A theoretical insight 利用微孔捕获和氮锚定协同作用构建单位点催化剂：一个理论见解

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-03-01 DOI: 10.1016/j.flatc.2025.100840

Fujie Gao, Zhiyang Zhao, Yugang Chen, Xueyi Cheng, Lijun Yang, Xizhang Wang, Qiang Wu, Hongwen Huang, Zheng Hu

{"title":"Construction of single-site catalysts by synergism of micropore trapping and nitrogen anchoring: A theoretical insight","authors":"Fujie Gao, Zhiyang Zhao, Yugang Chen, Xueyi Cheng, Lijun Yang, Xizhang Wang, Qiang Wu, Hongwen Huang, Zheng Hu","doi":"10.1016/j.flatc.2025.100840","DOIUrl":"10.1016/j.flatc.2025.100840","url":null,"abstract":"<div><div>Single-site catalysts (SSCs) have aroused broad interests due to their maximized atomic efficiency and unique catalytic properties. The facile and controllable preparation of SSCs is always a challenging issue. Very recently, we reported the simplest construction of precious-metal single-site catalysts by the synergism of micropore trapping and nitrogen anchoring. Herein, we employed density functional theory modelling to systematically reveal the general mechanism behind this trapping strategy with the different sizes of micropores and metal complex anions. The results demonstrate that the carbon micropores can well trap the metal complex anions with the similar size and shape, since the micropore trapping effect comes from the synergism of the van der Waals force relating to the number of involved atoms and the electrostatic interaction from N dopants. The captured complex anions gradually get reduced at the micropores, and the final coordination is related to the reduction condition and the ligands of the complex anions. The deep theoretical insight into this strategy provides a new route to design the advanced SSCs by tuning the size and shape of carbon micropores to match the targeted metal complex anions, and regulating the ligands and reduction conditions to control the coordination environment.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"50 ","pages":"Article 100840"},"PeriodicalIF":5.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534500","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}

引用次数: 0

Designing of novel hexamine-phenylenediamine covalent organic framework - metal oxide composites as electrode materials for supercapacitors 新型六亚胺-苯二胺共价有机骨架-金属氧化物复合材料超级电容器电极材料的设计

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-02-18 DOI: 10.1016/j.flatc.2025.100835

Ishu Khatri , Priya Siwach , Latisha Gaba , Sajjan Dahiya , Rajesh Punia , A.S. Maan , Kuldeep Singh , I.M. Ashraf , Mohd. Shkir , Anil Ohlan

{"title":"Designing of novel hexamine-phenylenediamine covalent organic framework - metal oxide composites as electrode materials for supercapacitors","authors":"Ishu Khatri , Priya Siwach , Latisha Gaba , Sajjan Dahiya , Rajesh Punia , A.S. Maan , Kuldeep Singh , I.M. Ashraf , Mohd. Shkir , Anil Ohlan","doi":"10.1016/j.flatc.2025.100835","DOIUrl":"10.1016/j.flatc.2025.100835","url":null,"abstract":"<div><div>Covalent organic framework (COF) materials since their inception in 2005 have seen extensive applications in various fields including environmental remediation, photo-catalysts, electrocatalysis and in integrated devices to improve thermal and mechanical stability besides their application in energy storage systems such as batteries and supercapacitors. In this work, we report easily synthesizable, low-cost, chemically stable amine-based COF/metal oxide composites to function as high-performance supercapacitor (SC) electrodes. A one-step hydrothermal method has been used for the facile synthesis of Hexamine-phenylenediamine (HPd) COF and three COF/metal oxide composites- HPd/MoO<sub>2</sub>, HPd/NiO, and HPd/ZnO, respectively. Initial characterization techniques employed included powder X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and Field-emission scanning electron microscopy (FESEM), which show successful synthesis of the COF/metal oxide composites. The electrochemical investigation found the specific capacitances to be 181.1, 177.4, and 394.3 F/g for HPd/MoO<sub>2</sub>, HPd/NiO, and HPd/ZnO, respectively, at the current density of 0.5 A/g. The specific energy was found to be highest in the case of HPd/ZnO at 39.43 Wh/kg at 0.5 A/g. The work presents effective prospects for designing novel COF composites as electrode materials for SC applications.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"50 ","pages":"Article 100835"},"PeriodicalIF":5.9,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453980","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}

引用次数: 0

Synergistic combinational photothermal therapy-based approaches for cancer treatment 基于协同组合光热疗法的癌症治疗方法

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-02-15 DOI: 10.1016/j.flatc.2025.100834

Gaurisha Alias Resha Ramnath Naik , Ashutosh Gupta , Deepanjan Datta , Mahesh More , Amrita Arup Roy , Ritu Kudarha , Paniz Hedayat , Sudheer Moorkoth , Srinivas Mutalik , Namdev Dhas

{"title":"Synergistic combinational photothermal therapy-based approaches for cancer treatment","authors":"Gaurisha Alias Resha Ramnath Naik , Ashutosh Gupta , Deepanjan Datta , Mahesh More , Amrita Arup Roy , Ritu Kudarha , Paniz Hedayat , Sudheer Moorkoth , Srinivas Mutalik , Namdev Dhas","doi":"10.1016/j.flatc.2025.100834","DOIUrl":"10.1016/j.flatc.2025.100834","url":null,"abstract":"<div><div>With millions of new cancer diagnoses annually, there is a pressing need for effective treatments. This review discusses innovative strategies in cancer therapy, aiming primarily at photothermal therapy (PTT) and its synergistic integration with various therapeutic modalities. PTT uses heat produced from light absorption to destroy tumor cells, and recent advancements in nanomaterials significantly enhance its efficacy, stability, and biocompatibility. Key innovations include the development of hybrid polymeric nanoparticles, quantum dots, gold nanorods, silica nanoparticles, and organic and inorganic dyes. These materials improve photothermal conversion efficiency (PCE) through strong near-infrared (NIR) absorption properties, optimizing light absorption and thermal response. Advanced dye-based nanomaterials such as cyanine dyes and porphyrins bear an important role in this enhancement. The review emphasizes the importance of the tumor microenvironment in enabling targeted therapies and the development of conjugated polymers for localized treatment applications. Various approaches to augment PCE are discussed, including surface modification, using plasmonic materials, and incorporating photothermal agents into targeted delivery systems. By elucidating the synergistic interactions between PTT and complementary therapies, this article highlights the potential of nanomaterial-based strategies to revolutionize cancer treatment. The review advocates for multimodal approaches to overcome the drawbacks of current therapies, aiming to enhance treatment efficacy, improve patient quality of life, and minimize side effects.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"50 ","pages":"Article 100834"},"PeriodicalIF":5.9,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453982","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}

引用次数: 0

Enhancing graphene-based supercapacitors with plasma methods: A review 用等离子体方法增强石墨烯基超级电容器的研究进展

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-02-10 DOI: 10.1016/j.flatc.2025.100832

Khaled Abdou Ahmed Abdou Elsehsah , Zulkarnain Ahmad Noorden , Norhafezaidi Mat Saman , Noor Azlinda Ahmad , Mohd Faizal Hasan , Mohd Nazren Mohd Ghazali

{"title":"Enhancing graphene-based supercapacitors with plasma methods: A review","authors":"Khaled Abdou Ahmed Abdou Elsehsah , Zulkarnain Ahmad Noorden , Norhafezaidi Mat Saman , Noor Azlinda Ahmad , Mohd Faizal Hasan , Mohd Nazren Mohd Ghazali","doi":"10.1016/j.flatc.2025.100832","DOIUrl":"10.1016/j.flatc.2025.100832","url":null,"abstract":"<div><div>Graphene aerogels (GAs) have emerged as promising materials for supercapacitor applications, yet traditional methods often fall short of achieving optimal surface modifications for enhanced electrochemical properties. The focus of the review is to explore the current techniques used in plasma treatment for GA, how these are effective, what can be done to improve the technology, and what further research is required to advance the field. Particular attention is given to oxygen and nitrogen plasma treatments, which have shown significant improvements in specific capacitance and cycling stability. Hydrogen plasma treatment assimilates hydrogen atoms into graphene, potentially augmenting chemical reactivity and charge transfer. The introduction of nitrogen into graphene through plasma treatment results in the incorporation of nitrogen atoms, which causes changes in the electrical and mechanical characteristics of the material. This can lead to higher capacitance and enhanced cycling stability, which means improved retention after charge-discharge cycles. The existing techniques are primarily focused on reduced graphene oxide and other graphene fibers or GA, but the studies are minimal, and a consensus on the overall reliability in achieving high capacitance is also seen to be less precise. This work proposes future directions to facilitate the development of high-performance, plasma-treated GA supercapacitors.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"50 ","pages":"Article 100832"},"PeriodicalIF":5.9,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143422329","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Improvement strategies and research progress of silicon/graphite composites in lithium-ion batteries 锂离子电池中硅/石墨复合材料的改进策略及研究进展

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-02-08 DOI: 10.1016/j.flatc.2025.100833

Weitao Zhang , Peisong Han , Yiqing Liu , Xiaoming Lin , Yongbo Wu

{"title":"Improvement strategies and research progress of silicon/graphite composites in lithium-ion batteries","authors":"Weitao Zhang , Peisong Han , Yiqing Liu , Xiaoming Lin , Yongbo Wu","doi":"10.1016/j.flatc.2025.100833","DOIUrl":"10.1016/j.flatc.2025.100833","url":null,"abstract":"<div><div>As a high-performance energy storage device, lithium-ion batteries have a wide range of applications in electronic devices, electric vehicles and renewable energy. However, with the increasing market demand, the requirements for energy density, cycle stability and safety of batteries are becoming increasingly stringent. In the anode of lithium-ion batteries, silicon‑carbon composites have a promising application in lithium-ion batteries because they combine the high-capacity properties of silicon with the stability and conductivity of carbon, effectively enhancing the performance of the battery. Carbon materials are a class of carbon materials composed of carbon elements with a variety of isotopes, which are widely used in electrochemistry and energy storage, such as graphite, carbon nanotubes, graphene and so on. Among them, silicon/graphite composites have attracted much attention as anode materials for lithium-ion batteries due to their high theoretical specific capacity. However, there are still great challenges in terms of low silicon content, difficult compatibility between graphite and silicon interfaces, and cycling performance. Through strategies such as multi-component design, interfacial engineering and alloying, researchers can effectively improve their performance to meet the development needs of future battery technologies. This paper reviews the improvement strategies and research progress of silicon/graphite composites in lithium-ion batteries, and further delves into the optimization mechanisms and performance enhancement pathways of silicon/graphite composites.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"50 ","pages":"Article 100833"},"PeriodicalIF":5.9,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388253","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}

引用次数: 0

Surface functionalization of Ag-doped zirconium oxide layers for molecular alignment ag掺杂氧化锆层分子定位的表面功能化

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-02-08 DOI: 10.1016/j.flatc.2025.100831

Dong Wook Lee , Dae-Shik Seo

引用次数: 0

Boosting energy storage capacity: Transition metal-modified binary nickel hydroxide hydrate composites for supercapattery application 提高储能能力：用于超级电池的过渡金属改性二元氢氧化镍复合材料

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-02-03 DOI: 10.1016/j.flatc.2025.100830

M. Pershaanaa , N.K. Farhana , Z.L. Goh , Fathiah Kamarulazam , J. Liew , Shahid Bashir , K. Ramesh , S. Ramesh

{"title":"Boosting energy storage capacity: Transition metal-modified binary nickel hydroxide hydrate composites for supercapattery application","authors":"M. Pershaanaa , N.K. Farhana , Z.L. Goh , Fathiah Kamarulazam , J. Liew , Shahid Bashir , K. Ramesh , S. Ramesh","doi":"10.1016/j.flatc.2025.100830","DOIUrl":"10.1016/j.flatc.2025.100830","url":null,"abstract":"<div><div>Transition metal hydroxycarbonates are extensively studied in energy storage devices for their unique features: high redox activity, low polarization, better structural stability, and high energy features. Therefore, Cu<img>Ni, Mn<img>Ni, and Co<img>Ni carbonate hydroxide hydrate binary composites were synthesized as battery-grade electrode materials for supercapatteries, aiming to enhance conductivity through synergistic effects and tailored morphologies. The morphological modifications and their influence on the electrochemical performance have been systematically investigated. Copper-based nickel carbonate hydroxide hydrate (Cu@NCHH) composite grown on Ni-foam (NF) among the other pairs yields the highest specific capacity/specific capacitance of 736.50C g<sup>−1</sup>/1486.38 F g<sup>−1</sup> owing to its highly exposed electroactive sites for rapid and better intercalation/de-intercalation of OH<sup>−</sup> ions into the bulk material. Supercapattery fabricated by Cu@NCHH/NF coupled with activated carbon electrode (AC/NF) exhibits outstanding energy storage capacity (42.20 Wh/kg) with a maximum power density of 12.29 kW/kg. The device also displays a significant improvement in cycling performance up to 161 % over 1000 cycles and 97 % over 5000 cycles with almost 100 % coulombic efficiency. Overall, this work provides a facile and efficient method to produce highly performing binder-free binary nickel carbonate hydroxide hydrate composite (M@NCHH/NF) for supercapattery.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"50 ","pages":"Article 100830"},"PeriodicalIF":5.9,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143197770","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}

引用次数: 0

Engineering two-dimensional supramolecular self-assembly: The role of Cl atoms 工程二维超分子自组装：Cl原子的作用

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-02-03 DOI: 10.1016/j.flatc.2025.100808

Alisson Ceccatto , Gustavo Ramon Campi , Vanessa Carreño Diaz , Eidsa Brenda da Costa Ferreira , Natalie J. Waleska-Wellnhofer , Eva Marie Freiberger , Simon Jaekel , Christian Papp , Hans-Peter Steinrück , Duncan John Mowbray , Abner de Siervo

{"title":"Engineering two-dimensional supramolecular self-assembly: The role of Cl atoms","authors":"Alisson Ceccatto , Gustavo Ramon Campi , Vanessa Carreño Diaz , Eidsa Brenda da Costa Ferreira , Natalie J. Waleska-Wellnhofer , Eva Marie Freiberger , Simon Jaekel , Christian Papp , Hans-Peter Steinrück , Duncan John Mowbray , Abner de Siervo","doi":"10.1016/j.flatc.2025.100808","DOIUrl":"10.1016/j.flatc.2025.100808","url":null,"abstract":"<div><div>On-surface synthesis is a powerful tool for engineering two-dimensional (2D) organic nanostructures by controlling intermolecular interactions between the building blocks. Herein, we explore the role of Cl adatoms in the synthesis and characterization of self-assembled 1,3,5-tris[4-(pyridin)-[1,1’-biphenyl]benzene (TPyPPB) networks on Ag(111), by combining scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT). In the absence of Cl, upon deposition at room temperature (RT), TPyPPB molecules form a highly ordered porous supramolecular network with triangular packing, stabilized by hydrogen bonds (N<span><math><mrow><mo>⋯</mo><mspace></mspace></mrow></math></span>H). In the presence of Cl adatoms, sublimated onto the surface using dichloro-(1,10-phenanthrolin)-platin(II) (Cl<sub>2</sub>PhPt) a second molecular precursor, we observe a so-called mixed phase or inverted packing, depending on the applied growth procedure. The mixed phase is characterized by a non-periodic structure stabilized by intermolecular interactions between TPyPPB, Cl<sub>2</sub>PhPt, and Cl. In contrast, when only Cl adatoms and TPyPPB are present on the Ag(111) surface, a non-porous supramolecular arrangement is obtained, stabilized by C–H<span><math><mrow><mo>⋯</mo><mspace></mspace></mrow></math></span>Cl hydrogen bonds.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"50 ","pages":"Article 100808"},"PeriodicalIF":5.9,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143197771","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}

引用次数: 0

Designing coin-cell supercapacitors: Combining graphene foam with metal oxide composite electrodes for improved energy storage performance 设计硬币电池超级电容器：将石墨烯泡沫与金属氧化物复合电极结合以提高储能性能

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-01-31 DOI: 10.1016/j.flatc.2025.100829

Abdulmajid A. Mirghni , Abubakar Dahiru Shuaibu , Yuda Prima Hardianto , Fatima Omar AL-Qwairi , Arshad Hussain , Syed Shaheen Shah , Ncholu Manyala , Md. Abdul Aziz

{"title":"Designing coin-cell supercapacitors: Combining graphene foam with metal oxide composite electrodes for improved energy storage performance","authors":"Abdulmajid A. Mirghni , Abubakar Dahiru Shuaibu , Yuda Prima Hardianto , Fatima Omar AL-Qwairi , Arshad Hussain , Syed Shaheen Shah , Ncholu Manyala , Md. Abdul Aziz","doi":"10.1016/j.flatc.2025.100829","DOIUrl":"10.1016/j.flatc.2025.100829","url":null,"abstract":"<div><div>This study presents the development of a high-performance supercapacitor using a sodium cobalt oxide integrated with graphene foam (NaCoO₂@GF), PVA-KOH membrane, and activated carbon derived from jute sticks (JC). The NaCoO₂@GF/PVA-KOH/JC full-cell device operates effectively across a voltage range of 0 to 1.7 V, demonstrating excellent reversibility and efficient charge storage through diffusion-controlled redox reactions. The device exhibits energy density up to 36.2 Wh kg<sup>−1</sup> at 0.5 A g-1 and power densitie up to 7749.2 W kg<sup>−1</sup> at 10 A, as confirmed by GCD data, and shows improved electrochemical performance after stability testing, with enhanced ionic conductivity and electrode material activation. Notably, the NaCoO₂@GF/PVA-KOH/JC supercapacitor achieves nearly 100 % Coulombic efficiency over 10,000 cycles, maintaining a retention of about 87 % for most cycles before a slight drop to 83 %. These results demonstrate the superior performance and potential of this composite material for practical energy storage applications.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"50 ","pages":"Article 100829"},"PeriodicalIF":5.9,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143350879","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}

引用次数: 0

Exploring how base model combination affects the results of a “stacking” ensemble machine learning model: An applied study on optimization of heteroatom doped carbon data 探索基模型组合如何影响“堆叠”集成机器学习模型的结果：杂原子掺杂碳数据优化的应用研究

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-01-29 DOI: 10.1016/j.flatc.2025.100827

Krittapong Deshsorn , Weekit Sirisaksoontorn , Wisit Hirunpinyopas , Pawin Iamprasertkun

{"title":"Exploring how base model combination affects the results of a “stacking” ensemble machine learning model: An applied study on optimization of heteroatom doped carbon data","authors":"Krittapong Deshsorn , Weekit Sirisaksoontorn , Wisit Hirunpinyopas , Pawin Iamprasertkun","doi":"10.1016/j.flatc.2025.100827","DOIUrl":"10.1016/j.flatc.2025.100827","url":null,"abstract":"<div><div>This study explores stack models for electrochemical analysis, incorporating base models (decision trees, linear regression, and k-nearest neighbors) and a meta-model. It reveals that the order of stacking base models affects predictions, often yielding multiple solutions. To address this “uncertainty,” a novel “sorting” technique was applied during meta-model training. This approach significantly reduced model uncertainty, achieving the most accurate predictions and minimizing order deviations (mean absolute error of 37.92388; standard deviation reduced from 6.19 × 10<sup>−15</sup> to 0). The refined model was applied to analyze synergies in electrochemical and material properties using feature importance tools, such as SHAP, Feature Permutation Importance (FPI), and Partial Dependence Plots (PDP). Key insights for heteroatom-doped carbon supercapacitors suggest maximizing surface area and nitrogen, sulfur, and boron doping while minimizing current density and acidic electrolyte concentration. Optimal oxygen and phosphorus doping levels were ∼ 15 % and ∼ 2.5 %, respectively. FPI ranked nitrogen > surface area > electrolyte concentration > oxygen > current density > defect ratio > sulfur > boron > phosphorus. PDP revealed that dual heteroatom doping (e.g., nitrogen and oxygen) may outperform doping with five heteroatoms. These findings enhance machine learning's reliability in materials science, offering pathways for efficient synthesis and optimization in two-dimensional materials.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"50 ","pages":"Article 100827"},"PeriodicalIF":5.9,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143131556","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}

引用次数: 0