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Machine learning-accelerated discovery of polyimide derivatives for high-temperature electrostatic energy storage

Energy Storage materials 2025年 78卷

作者： Wan, Chao-Fan Shen, Zhong-Hui Jiang, Jian-Yong Shen, Jie Shen, Yang Nan, Ce-Wen State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center of Smart Materials and Devices Wuhan University of Technology Wuhan430070 China School of Materials and Microelectronics Wuhan University of Technology Wuhan430070 China Wuzhen Laboratory Tongxiang314500 China Longzhong Laboratory Xiangyang441022 China School of Materials Science and Engineering State Key Lab of New Ceramics and Fine Processing Tsinghua University Beijing 100084 China

Molecular engineering of polyimide (PI) has been an effective method for achieving high-performance polymer dielectrics with both good energy storage capability and enhanced thermal stability. However, the rational design of PI derivatives on demand remains a great challenge due to the complex and nonlinear structure-property relationships. To address this challenge, we developed an integrated framework that combines theoretical calculations, advanced molecular descriptors, and machine learning models to study the effect of molecular structures on five key properties of energy gap (Eg), lowest unoccupied molecular orbital (LUMO), dielectric constant (Dk), fractional free volume (FFV) and glass transition temperature (Tg). By employing Artificial Neural Network (ANN), the framework captured nonlinear dependencies between molecular structures and five properties, achieving the prediction accuracy of R2 > 0.90, far surpassing traditional linear models. Using a multi-objective optimization strategy to screen over 200,000 polyimide derivatives, eight optimal molecules with superior properties (e.g., Eg > 4.0 eV, Tg > 300 °C, and Dk > 3.3) were discovered with great potential for applications in high-temperature electrostatic energy storage. This study provides a robust, data-driven approach for multi-property optimization, bridging theoretical insights with machine learning to accelerate the design of advanced polymer dielectrics. © 2025

关键词： Molecular orbitals

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Continuous production of Cl-terminated MXenes by bubbling chemical vapor growth in molten salt

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materials Today 2025年 86卷 1-9页

作者： Zhang, Jikai Tao, Yi Ye, Yuxuan Wang, Haiyang Wu, Xinping Luo, Zicheng Shi, Yu Zhao, Qi Cheng, Zongju Guo, Yu Li, Bin Mai, Bo An, Qinyou Zhang, Xiansheng Du, Zhiguo Yang, Shubin School of Materials Science and Engineering Beihang University Beijing100191 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China College of Textiles and Clothing Qingdao University Qingdao266071 China

Although 2D transition-metal carbides (MXenes) are usually synthesized by selective etching and chemical vapor deposition approaches, they are limited by the slow reaction kinetics, resulting in their continuous production challenging. Here, we demonstrate a bubbling chemical vapor growth (BCVG) method to continuously produce Cl-terminated MXenes by the reaction of CH4 and TiCl4 chemical bubbles with titanium powder in a molten salt. In the molten reaction system, titanium powder would effectively react with TiCl4 to form highly active [TiCl6]y– with low Ti[sbnd]Cl bond dissociation energies. The multivalent [TiCl6]y– could efficiently incorporate the carbon species from CH4 to form [Ti6CCl18] clusters on the surface of bubbles in a low energy barrier, efficiently promoting the reaction kinetics. Subsequently, Cl-terminated MXenes were produced based on the following condensation reaction of [Ti6CCl18] clusters. The resultant MXene (Ti2CClx) exhibits an expanded structure with strong interfacial polarization between its basal planes and the polymer matrix, delivering a good electromagnetic wave absorption performance with a minimum reflection loss (RLmin) value of –52.2 dB at a thin thickness of 2.84 mm. © 2025 Elsevier Ltd

关键词： Condensation reactions

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High-entropy alloy nanocrystals boosting photocatalytic hydrogen evolution coupled with selective oxidation of cinnamyl alcohol

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Chinese Journal of Catalysis 2025年第1期68卷 326-335页

作者： Xianglin Xiang Bei Cheng Bicheng Zhu Chuanjia Jiang Guijie Liang Faculty of Materials Science and Engineering Kunming University of Science and TechnologyKunming 650093YunnanChina State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070HubeiChina Laboratory of Solar Fuel Faculty of Materials Science and ChemistryChina University of GeosciencesWuhan 430078HubeiChina College of Environmental Science and Engineering Nankai UniversityTianjin 300350China Hubei Key Laboratory of Low Dimensional Arts and Science Hubei University of Arts and ScienceXiangyang 441053HubeiChina

Photocatalysis provides a promising solution to the worldwide shortages of energy and industrially important raw materials by utilizing sunlight for coupled hydrogen(H_(2))production with controllable organic ***,we demonstrate that PtFeNiCoCu high-entropy alloy(HEA)nanocrystals can act as efficient cocatalysts for H_(2)evolution coupled with selective oxidation of cinnamyl alcohol to cinnamaldehyde by cubic cadmium sulfide(CdS)quantum dots(QDs)with uniform sizes of 4.0±0.5 *** nanocrystals were prepared via a simple solvothermal approach,and were successfully integrated with CdS QDs by an electrostatic self-assembly method to construct HEA/CdS *** optimized HEA/CdS sample presented an enhanced photocatalytic H_(2)production rate of 7.15 mmol g^(-1)h^(-1),which was 13 times that of pure CdS ***,a cinnamyl alcohol conversion of 96.2%with cinnamaldehyde selectivity of 99.5%was achieved after photoreaction for 3 *** integration of HEA with CdS QDs extended the optical absorption edge from 475 to 484 *** d-band center analysis,Pt atoms in the HEA are the active sites for H_(2)evolution,exhibiting higher catalytic activity than pure ***,the band structure of the CdS QDs enables the oxidative transformation of cinnamyl alcohol to cinnamaldehyde with high ***,femtosecond transient absorption spectroscopy shows that HEA can significantly promote the separation of photogenerated carriers in CdS,which is vital for achieving enhanced photocatalytic *** work inspires atomic-level design of photocatalytic materials for coordinated production of green energy carriers and value-added products.

关键词： Artificial photosynthesis d-Band center Photocatalytic hydrogen evolution Quantum dots Value-added organic synthesis

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Platinum clusters stabilized by zincosilicate zeolite for efficient propane dehydrogenation

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Chinese Journal of Catalysis 2025年第4期71卷 208-219页

作者： Hao Liu Ying Zhang Liyang Liu Tianxiang Chen Xingcong Zhang Peng Hu Chao Xiong Jie Zhou Hao Zhang Lihui Dong Tsz Woon Benedict Lo Bing Nan Xiaohui He Hongbing Ji Key Laboratory of Bioinorganicand Synthetic Chemistry of Ministry of Education Fine Chemical Industry Research InstituteSchool of ChemistryIGCMESun Yat-sen UniversityGuangzhou 510275GuangdongChina Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology School of Chemistry and Chemical EngineeringGuangxi UniversityNanning 530004GuangxiChina Shanghai Synchrotron Radiation Facility Shanghai Advanced Research InstituteShanghai 200120China State Key Laboratory of Chemical Biology and Drug Discovery Department of Applied Biology and Chemical TechnologyThe Hong Kong Polytechnic UniversityHunghomHong KongChina State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology Institute of Green Petroleum Processing and Light Hydrocarbon ConversionCollege of Chemical EngineeringZhejiang University of TechnologyHangzhou 310014ZhejiangChina Guangdong Technology Research Center for Synthesis and Separation of Thermosensitive Chemicals Guangzhou 510006GuangdongChina

Dispersing metals from nanoparticles to clusters is often achieved using ligand protection methods,which exhibit unique properties such as suppressing structure-sensitive side ***,this method is limited by the use of different metal precursor salts corresponding to different *** alternative approach,the ion exchange(IE)method,can overcome this limitation to some ***,there is still an urgent need to address the stabilization of metals(especially precious metals)by using IE ***,we reported a Pt cluster catalyst prepared mainly by anchoring Pt atoms via O located near the framework Zn in zincosilicate zeolites and riveted by zeolite surface rings after reduction(reduced Pt/Zn-3-IE).The catalyst can achieve an initial propane conversion of 26%in a pure propane atmosphere at 550℃and shows little deactivation even after 7.5 d of ***,the alteration of catalyst by the introduction of framework Zn was also highlighted and interpreted.

关键词： Zincosilicate zeolite Acid-site identification Rivet effect Pt clusters Propane dehydrogenation

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An interpretable uncertainty quantification framework for proton exchange membrane fuel cell degradation prediction

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Renewable Energy 2025年 249卷

作者： Guo, Bingxin Zhu, Wenchao Yang, Wenlong Yang, Yang Wei, Peng You, Li Xiong, Liangli Xie, Changjun School of Automation Wuhan University of Technology Wuhan430070 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China Hubei Key Laboratory of Advanced Technology for Automotive Components Wuhan University of Technology Wuhan430070 China State Grid Hubei Electric Power Research Institute Wuhan430077 China National Graduate College for Engineers Wuhan University of Technology Wuhan430119 China

Accurate prediction of fuel cell degradation characteristics is crucial for its control and health diagnosis. However, existing mainstream data-driven methods often fail to adequately account for uncertainty factors during model training and the transient changes in fuel cell characteristics, resulting in predictions that typically provide only point estimates, lacking both credibility and interpretability. To address this, this paper proposes a framework that integrates multi-head attention mechanisms and Bayesian 1D convolution (Bayes-1DCNN-MSH), aimed at quantifying uncertainty in the predictions of various deep learning models while offering interpretable prediction information. This method uses multi-head attention to capture critical multi-dimensional features impacting fuel cell output voltage and applies Bayesian 1D convolution to quantify uncertainty, offering predictions with probability density distributions and confidence intervals for degradation forecasting. The Bayes-1DCNN-MSH structure, validated across six deep learning models, shows a 100 % improvement rate under diverse conditions, significantly enhancing noise resistance and reliability. Experimental results confirm that the framework effectively captures transient feature changes and explains prediction uncertainty through feature probability distributions. This approach improves the reliability and interpretability of fuel cell prediction models, supporting safer integration into sectors like transportation. © 2025 Elsevier Ltd

关键词： Prediction models

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Multi-functionalized sites in metalated COFs film for chemiresistive gas sensing at room temperature

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Chemical Engineering Journal 2025年 514卷

作者： Mei, Aohan Zhou, Min Zhang, Wenyuan Bao, Yunan Liu, Yueli Chen, Wen State Key Laboratory of Silicate Materials for Architectures School of Materials Science and Engineering Wuhan University of Technology Wuhan430070 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing School of Materials Science and Engineering Wuhan University of Technology Wuhan430070 China Wuhan Brilliant Tech Co. Ltd. Wuhan430205 China

Post-synthetic modification of covalent organic frameworks (COFs) has attracted much attention due to its simple introduction of metals and functional groups as active sites for diverse applications. However, the charge transport improvement and the functions of active sites in metalated COFs are so far ignored in gas sensors. Herein, Zn2+ is loaded on two kinds of sites on TpBpy COFs film by a simple photochemical synthesis. Zn2+ coordination improves the NH3 sensitivity by increasing the charge density and adsorption of ammonia molecules. DFT simulation and UPS result prove that the suitable adsorption configuration and work function of Zn@TpBpy COFs film play the key role for the gas sensing behavior. The as-fabricated Zn@TpBpy COFs gas sensors exhibit high sensitivity with linear response behavior and a low detection limit of 500 ppb. By comparing Zn@TpBpy with Cu@TpBpy COFs, the electron donating coordination structure from the fully occupied 3d orbital in Zn2+ boosts the response value and sensing speed, providing a novel insight into manipulating sensing behavior of metalated COFs films. © 2025 Elsevier B.V.

关键词： Chemical sensors

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Simultaneous Enhancement of Electron and Phonon Transport Properties via Magnetism Phase Transition in FexCo2-xTiGe Heusler Alloy

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Small 2025年 e2500154页

作者： Li, Yongqiang Wang, Hanwen Cui, Wenjun Lin, Weixiao Sun, Yue Zhao, Wen Sang, Xiahan State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China Wuhan University of Technology Shenzhen Institute Shenzhen518000 China Nanostructure Research Center Wuhan University of Technology Wuhan430070 China Shandong Qingdao266580 China

Magnetism offers an additional degree of freedom to control the electron and phonon transport properties of thermoelectric materials through various thermoelectromagnetic effects. To better understand the interplay among spin, carriers, and phonons, it is important to design material systems with intrinsic magnetic and thermoelectric properties. Here, it is demonstrated that Fe doping of the full Heusler alloy Co2TiGe simultaneously enhances its magnetic and thermoelectric performance. Aberration-corrected scanning transmission electron microscopy (STEM) reveals that Fe atoms preferentially substitute for Co atoms within the Co2TiGe lattice, leading to increased saturation magnetization and a higher Curie temperature. This Fe substitution reduces the carrier concentration, enhancing the Seebeck coefficient and power factor, while also increasing magnetic scattering due to spin fluctuations during the ferromagnetic-paramagnetic phase transition. Furthermore, the thermal conductivity is significantly reduced by enhanced phonon scattering from secondary phases and point defects. Consequently, a maximum ZT value of 0.066 is achieved at 600 K for Fe0.4Co1.6TiGe, representing a 663% increase compared to the undoped Co2TiGe. © 2025 Wiley-VCH GmbH.

关键词： Saturation magnetization

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Crystallization Modulation and Holistic Passivation Enables Efficient Two‑Terminal Perovskite/CuIn(Ga)Se_(2)Tandem Solar Cells

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Nano-Micro Letters 2025年第1期17卷 205-215页

作者： Cong Geng Kuanxiang Zhang Changhua Wang Chung Hsien Wu Jiwen Jiang Fei Long Liyuan Han Qifeng Han Yi‑Bing Cheng Yong Peng State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070People’s Republic of China Triumph Photovoltaic Materials Co. Ltd.No.1001 Yannan AvenueHigh‑Tech Development DistrictBengbuAnhui 233000People’s Republic of China College of Materials Science and Engineering Guilin University of TechnologyGuilin 541004People’s Republic of China State Key Laboratory of Metal Matrix Composites Shanghai Jiao Tong UniversityShanghai 200240People’s Republic of China

Two-terminal(2-T)perovskite(PVK)/CuIn(Ga)Se_(2)(CIGS)tandem solar cells(TSCs)have been considered as an ideal tandem cell because of their best bandgap matching regarding to Shockley–Queisser(S–Q)***,the nature of the irregular rough morphology of commercial CIGS prevents people from improving tandem device *** this paper,D-homoserine lactone hydrochloride is proven to improve coverage of PVK materials on irregular rough CIGS surfaces and also passivate bulk defects by modulating the growth of PVK *** addition,the minority carriers near the PVK/C60 interface and the incompletely passivated trap states caused interface recombination.A surface reconstruction with 2-thiopheneethylammonium iodide and N,N-dimethylformamide assisted passivates the defect sites located at the surface and grain ***,LiF is used to create this field effect,repelling hole carriers away from the PVK and C60 interface and thus reducing *** a result,a 2-T PVK/CIGS tandem yielded a power conversion efficiency of 24.6%(0.16 cm^(2)),one of the highest results for 2-T PVK/CIGS TSCs to our *** validation underscores the potential of our methodology in achieving superior performance in PVK/CIGS tandem solar cells.

关键词： PVK/CIGS TSCs Irregular rough surfaces Modulating the growth PVK/C60 interface recombination

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Side-chain sterically induced directional units construct stable and continuous ion transport channels for anion exchange membranes

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Journal of Membrane Science 2025年 729卷

作者： Zhang, Zhe Zhao, Shengqiu Liao, Yucong Li, Yao Liu, Bingxuan Xiao, Zhengrui You, Zeqi Tian, Tian Zhang, Lan Chan, Siew Hwa Tang, Haolin State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China National Energy Key Laboratory for New Hydrogen-ammonia Energy Technologies Foshan Xianhu Laboratory Foshan528200 China Hubei Key Laboratory of Fuel Cells Wuhan University of Technology Wuhan430070 China School of Mechanical and Aerospace Engineering Nanyang Technological University Singapore 639798 Singapore

Improving the hydroxide conductivity and dimensional stability of anion exchange membranes (AEMs), while retaining their high alkaline stability, is essential for AEM water electrolysis (AEMWE). Herein, a novel design strategy is proposed for perfluorinated ionomer by introducing sterically induced directional units (SIDUs) at the termini of pendant side chains to achieve superior performance in both conductivity and stability. The design is centered on introducing an appropriate amount of rigid bulk benzyl groups based on fluorinated ionomer segments to driven the directional aggregation of cationic groups, thus enabling the construction of continuous and stable ion transport channels. The resulting Perfluorinated-tribenzyls AEM (PFTQ), by forming continuous and stable ionic channels that significantly enhance OH− and H2O mobility, exhibit an over 46 % and 65 % increase in self-diffusion coefficient compared to Perfluorinated-propyl AEM (PFPQ), achieving an exceptional conductivity of 167 mS cm−1 at 80 °C with a swelling ratio as low as 19 %. Moreover, the robust C–F bond backbone, coupled with the protective effects of SIDUs through electron-donating and steric hindrance on the cationic groups, allows the PFTQ with negligible degradation at 80 °C in 6 M KOH over 400 h. Based on this rational design, we achieved a high alkaline water electrolysis performance of 3.6 A cm−2 at 2.0 V and demonstrated durability of over 500 h at 1 A cm−2 at 80 °C. This study demonstrates that the AEM design strategy based on the introduction of SIDUs has significant potential in achieving excellent energy efficiency and extended stability for electrolyzers. © 2025 Elsevier B.V.

关键词： Potassium hydroxide

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Introduction of the interfacial layer between filler and matrix: An effective approach towards developing high thermal conductive dielectric composite

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Ceramics International 2025年

作者： Shen, Jie Chen, Xian Qi, Yu He, Wenhao Li, Qiangzhi Zhang, Jiayi Zhou, Jing Chen, Wen Hubei Longzhong Laboratory Wuhan University of Technology Xiangyang Demonstration Zone Xiangyang441000 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing School of Materials Science and Engineering Wuhan University of Technology Wuhan430070 China Sanya Science and Education Innovation Park Wuhan University of Technology Sanya572024 China

In the development of high-performance electronic devices, high thermal conductive dielectric composites are crucial. For PTFE-based dielectric composites, enhancing thermal conductivity while maintaining low dielectric properties remains a challenge. The key issue lies in the high interfacial thermal resistance between fillers and the PTFE matrix, which restricts the improvement of thermal conductivity. This paper focuses on introducing an interfacial layer between the filler and the matrix as an effective approach. By constructing a SiO2 interfacial layer between hBN and PTFE, we formed hBN@SiO2 core-shell structured fillers and then prepared hBN@SiO2/PTFE composites. This method significantly reduces the interfacial thermal resistance. Consequently, the thermal conductivity of the composite reaches 1.40 W/(m·K), the coefficient of thermal expansion decreases, and it still keeps a low dielectric constant of 3.9 and low dielectric loss of 1 × 10−4. This study provides an innovative and effective way for the development of high thermal conductive dielectric composites, which is of great significance for high-power and high-frequency applications. © 2025 Elsevier Ltd and Techna Group S.r.l.

关键词： Dielectric losses

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