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Synergistic effect of bonding heterogeneity and phonon localization in introducing excellent thermoelectric properties in layered heteroanionic NdZnSbO material

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Journal of Energy chemistry 2025年第1期100卷 259-272页

作者： Da Wan Shuwei Tang Shulin Bai Xiaodong Li Peng Ai Wanrong Guo Tuo Zheng College of Materials science and Engineering Liaoning Technical University faculty of chemistry Northeast Normal University

Layered rare-earth metal oxides, harnessing the dual properties of oxides and two-dimensional layered materials, exhibit remarkable thermal stability and quantum confinement effects. Therefore, this work adopts the first-principles calculation combined with the Boltzmann transport theory to predict the thermoelectric properties of NdZnSbO compound. The coexistence of weak interlayer van der Waals interactions, robust intralayer ionic bonding, and partial covalent bonding leads to remarkable bonding heterogeneity, which engenders pronounced phonon scattering and imposes constraints on thermal transport along the out-of-plane direction. The weakened chemical bonds induced by the antibonding states, together with the rattling-like behavior of the Zn atom, culminate in the profound anharmonicity in the layered NdZnSbO compound. The weakening bond and heavy element contribute to the softness of phonon modes, which significantly diminishes the phonon group velocity. The redistribution-dominated four-phonon scattering process spans a large optical gap, which effectively reduces the lattice thermal conductivity. The NdZnSbO compound exhibits direct semiconductor characteristic with a bandgap of 0.73 e V by adopting the Heyd-Scuseria-Ernzerhof(HSE06) functional in combination with spin–orbit coupling(SOC) effect. The multi-valley feature of NdZnSbO compound augur favorably for band degeneracy, thus amplifying the power factor. Consequently, an optimal figure-of-merit(ZT) of 3.40 at 900 K is achieved for the n-type NdZnSbO compound. The present study delves deeply insights into the origins for the low thermal conductivity of NdZnSbO compound and proposes an optimization scheme to enhance overall thermoelectric performance.

关键词： Bond strength (chemical)

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A low redox potential and long life organic anode material for sodium-ion batteries

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Journal of Energy chemistry 2025年第1期100卷 557-564页

作者： Zhi Li Yang Wei Kang Zhou Xin Huang Xing Zhou Jie Xu Taoyi Kong Junwei Lucas Bao Xiaoli Dong Yonggang Wang department of chemistry and Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials Institute of New Energy Collaborative Innovation Center of Chemistry for Energy Materials (iChEM) Fudan University department of chemistry Boston College School of Materials science and Engineering Anhui University of Technology

Sodium-ion batteries （SIBs） with organic electrodes are an emerging research direction due to the sustainability of organic materials based on elements like C,H,O,and sodium ***,organic electrode materials for SIBs are mainly used as cathodes because of their relatively high redox potentials（>1 V）.Organic electrodes with low redox potential that can be used as anode are ***,a novel organic anode material （tetrasodium 1,4,5,8-naphthalenetetracarboxylate,Na4TDC） has been developed with low redox potential （<0.7 V） and excellent cyclic *** three-sodium storage mechanism was demonstrated with various in-situ/ex-situ spectroscopy and theoretical calculations,showing a high capacity of 208 mAh/g and an average decay rate of merely 0.022%per ***,the Na4TDC-hard carbon composite can further acquire improved capacity and cycling stability for 1200 cycles even with a high mass loading of up to 20 mg *** pairing with a thick Na3V2（PO4）3cathode (20.6 mg cm-2),the as-fabricated full cell exhibited high operating voltage （2.8 V）,excellent rate performance and cycling stability with a high capacity retention of 88.7% after 200 cycles,well highlighting the Na4TDC anode material for SIBs.

关键词： Organic anode material Low redox potential Composite anode Sodium-ion batteries

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A Fully‑Printed Wearable Bandage‑Based Electrochemical Sensor with pH Correction for Wound Infection Monitoring

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Nano-Micro Letters 2025年第3期17卷 355-375页

作者： Kanyawee Kaewpradub Kornautchaya Veenuttranon Husanai Jantapaso Pimonsri Mittraparp‑arthorn Itthipon Jeerapan Center of Excellence for Trace Analysis and Biosensor Prince of Songkla UniversityHat Yai 90110SongkhlaThailand Division of Physical science Faculty of SciencePrince of Songkla UniversityHat Yai 90110SongkhlaThailand Center of Excellence for Innovation in chemistry Faculty of SciencePrince of Songkla UniversityHat Yai 90110SongkhlaThailand The ijE Electrochemistry for All Laboratory Prince of Songkla UniversityHat Yai 90110SongkhlaThailand Division of Biological science Faculty of SciencePrince of Songkla UniversityHat Yai 90110SongkhlaThailand

Wearable sensing systems have been designed to monitor health conditions in real-time by detecting analytes in human *** diagnosis remains challenging,necessitating suitable materials for high-performance wearable sensors to offer prompt *** devices have limitations in measuring pH and the concentration of pH-dependent electroactive species simultaneously,which is crucial for obtaining a comprehensive understanding of wound status and optimizing ***,improving materials and analysis system accuracy is *** article introduces the first example of a flexible array capable of detecting pyocyanin,a bacterial virulence factor,while correcting dynamic pH *** demonstrate that this combined sensor enhances accuracy by mitigating the impact of pH variability on pyocyanin sensor *** screen-printable inks were developed to enhance analytical *** analytical performances of two sensitive sensor systems(i.e.,fully-printed porous graphene/multiwalled carbon nanotube(CNT)and polyaniline/CNT composites for pyocyanin and pH sensors)are *** least square regression is employed to analyze nonzero-order data arrays from square wave voltammetric and potentiometric measurements of pyocyanin and pH sensors to establish a predictive model for pyocyanin concentration in complex *** sensitive and effective strategy shows potential for personalized applications due to its affordability,ease of use,and ability to adjust for dynamic pH changes.

关键词： Pyocyanin Bandages Wound monitoring Biosensor Wearable device

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Prussian Blue Analogue‑Templated Nanocomposites for Alkali‑Ion Batteries:Progress and Perspective

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Nano-Micro Letters 2025年第1期17卷 216-261页

作者： Jian‑En Zhou Yilin Li Xiaoming Lin Jiaye Ye Key Laboratory of Theoretical chemistry of Environment Ministry of EducationSchool of ChemistrySouth China Normal UniversityGuangzhou 510006People’s Republic of China School of chemistry and Physics Faculty of ScienceQueensland University of Technology2 George StreetBrisbaneQLD 4000Australia Centre for Materials science Queensland University of Technology2 George StreetBrisbaneQLD 4000Australia

Lithium-ion batteries(LIBs)have dominated the portable electronic and electrochemical energy markets since their commercialisation,whose high cost and lithium scarcity have prompted the development of other alkali-ion batteries(AIBs)including sodium-ion batteries(SIBs)and potassium-ion batteries(PIBs).Owing to larger ion sizes of Na^(+)and K^(+)compared with Li^(+),nanocomposites with excellent crystallinity orientation and well-developed porosity show unprecedented potential for advanced lithium/sodium/potassium *** enticing open rigid framework structures,Prussian blue analogues(PBAs)remain promising self-sacrificial templates for the preparation of various nanocomposites,whose appeal originates from the well-retained porous structures and exceptional electrochemical activities after thermal *** review focuses on the recent progress of PBA-derived nanocomposites from their fabrication,lithium/sodium/potassium storage mechanism,and applications in AIBs(LIBs,SIBs,and PIBs).To distinguish various PBA derivatives,the working mechanism and applications of PBA-templated metal oxides,metal chalcogenides,metal phosphides,and other nanocomposites are systematically evaluated,facilitating the establishment of a structure–activity correlation for these *** on the fruitful achievements of PBA-derived nanocomposites,perspectives for their future development are envisioned,aiming to narrow down the gap between laboratory study and industrial reality.

关键词： Prussian blue analogues Self-sacrificial template Lithium-ion batteries Sodium-ion batteries Potassium-ion batteries

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Visualizing charge transfer and nuclear quantum effects in the hydrogen bond network of water

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science China chemistry 2025年

作者： Ying Gao Haotian Wang Bin Zhang department of chemistry School of Science Tianjin University

Water, one of the most common and important solvents on earth, is widely used in biology, physics, chemistry, and other fields [1]. The hydrogen bond interactions between water molecules form a highly dynamic and syne...

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Dynamic Multi-Graph Spatio-Temporal Graph Traffic Flow Prediction in Bangkok:An Application of a Continuous Convolutional Neural Network

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Computer Modeling in Engineering & sciences 2025年第1期142卷 579-607页

作者： Pongsakon Promsawat Weerapan Sae-dan Marisa Kaewsuwan Weerawat Sudsutad Aphirak Aphithana department of Civil Engineering Faculty of EngineeringRamkhamkaeng UniversityBangkok10240Thailand department of Computer Engineering Faculty of EngineeringRamkhamkaeng UniversityBangkok10240Thailand department of Statistics Faculty of ScienceRamkhamkaeng UniversityBangkok10240Thailand

The ability to accurately predict urban traffic flows is crucial for optimising city ***,various methods for forecasting urban traffic have been developed,focusing on analysing historical data to understand complex mobility *** learning techniques,such as graph neural networks(GNNs),are popular for their ability to capture spatio-temporal ***,these models often become overly complex due to the large number of hyper-parameters *** this study,we introduce Dynamic Multi-Graph Spatial-Temporal Graph Neural Ordinary Differential Equation Networks(DMST-GNODE),a framework based on ordinary differential equations(ODEs)that autonomously discovers effective spatial-temporal graph neural network(STGNN)architectures for traffic prediction *** comparative analysis of DMST-GNODE and baseline models indicates that DMST-GNODE model demonstrates superior performance across multiple datasets,consistently achieving the lowest Root Mean Square Error(RMSE)and Mean Absolute Error(MAE)values,alongside the highest *** the BKK(Bangkok)dataset,it outperformed other models with an RMSE of 3.3165 and an accuracy of 0.9367 for a 20-min interval,maintaining this trend across 40 and 60 ***,on the PeMS08 dataset,DMST-GNODE achieved the best performance with an RMSE of 19.4863 and an accuracy of 0.9377 at 20 min,demonstrating its effectiveness over longer *** Los_Loop dataset results further emphasise this model’s advantage,with an RMSE of 3.3422 and an accuracy of 0.7643 at 20 min,consistently maintaining superiority across all time *** numerical highlights indicate that DMST-GNODE not only outperforms baseline models but also achieves higher accuracy and lower errors across different time intervals and datasets.

关键词： Graph neural networks convolutional neural network deep learning dynamic multi-graph spatio-temporal

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Hybrid Deep Learning Approach for Automating App Review Classification:Advancing Usability Metrics Classification with an Aspect-Based Sentiment Analysis Framework

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Computers, Materials & Continua 2025年第1期82卷 949-976页

作者： Nahed Alsaleh Reem Alnanih Nahed Alowidi department of Computer science Faculty of Computing and Information TechnologyKing Abdulaziz UniversityJeddah21589Saudi Arabia department of Computer science College of Computer Science and EngineeringUniversity of HailHail81451Saudi Arabia

App reviews are crucial in influencing user decisions and providing essential feedback for developers to improve their *** the analysis of these reviews is vital for efficient review *** traditional machine learning(ML)models rely on basic word-based feature extraction,deep learning(DL)methods,enhanced with advanced word embeddings,have shown superior *** research introduces a novel aspectbased sentiment analysis(ABSA)framework to classify app reviews based on key non-functional requirements,focusing on usability factors:effectiveness,efficiency,and *** propose a hybrid DL model,combining BERT(Bidirectional Encoder Representations from Transformers)with BiLSTM(Bidirectional Long Short-Term Memory)and CNN(Convolutional Neural Networks)layers,to enhance classification *** analysis against state-of-the-art models demonstrates that our BERT-BiLSTM-CNN model achieves exceptional performance,with precision,recall,F1-score,and accuracy of 96%,87%,91%,and 94%,*** contributions of this work include a refined ABSA-based relabeling framework,the development of a highperformance classifier,and the comprehensive relabeling of the Instagram App Reviews *** advancements provide valuable insights for software developers to enhance usability and drive user-centric application development.

关键词： Requirements Engineering(RE) app review analysis usabilitymetrics hybrid deep learning BERT-BiLSTM-CNN

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Synthetic control of chiral pore surfaces in covalent organic frameworks for enantioselective separation of chiral drugs

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science China chemistry 2025年

作者： Shiguo Fu Xiaofeng Zhang Kaixuan Wang Linfeng Chen Fan Xia Yong Cui Yan Liu School of chemistry and Chemical Engineering Frontiers Science Center for Transformative Molecules and State Key Laboratory of Metal Matrix Composites Shanghai Jiao Tong University faculty of Materials science and chemistry China University of Geosciences

Enantioselective separations of racemates using porous materials are highly attractive and significant in both fundamental research and technological applications. However, achieving controlled chiral pore surfaces to create the necessary driving force for enantiomer discrimination poses a fundamental challenge. Herein, we demonstrate that chiral covalent organic frameworks(COFs) possess the essential characteristics for effective enantioseparations through synthetic control over pore surfaces. We synthesized three 3D chiral COFs (CCOFs) featuring abundant chiral recognition sites on the pore walls via the condensation of enantiopure dialdehyde of 2,2′-dihydroxy-1,1′-binaphthyl and tetraamine. All CCOFs with high stability exhibit an 11-fold interpenetrated framework with tubular open channels, decorated with dihydroxyl or diethoxyl groups. The CCOFs with dihydroxyl groups serve as solid adsorbents for the adsorptive separation and solid-phase extraction of various chiral 1-phenylethanol-derived enantiomers, particularly racemic drugs, achieving up to 98%enantiomeric excess. In contrast, the CCOF with diethoxy groups is unable to resolve the racemates. These CCOF materials can be recycled and reused without any apparent loss of performance. Density functional theory (DFT) calculations reveal that the enantiospecific recognition arises from the well-organized chiral inner sphere and multiple chiral host-guest interactions.

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High-temperature-tolerant flexible supercapacitors: Gel polymer electrolytes and electrode materials

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Journal of Energy chemistry 2025年第1期100卷 426-457页

作者： Chong Peng Xinyi Huang Mingwei Zhao Shuling Liao Quanhong Yang Nianjun Yang Siyu Yu School of chemistry & Chemical Engineering Southwest University Nanoyang Group Tianjin Key Laboratory of Advanced Carbon and Electrochemical Energy Storage School of Chemical Engineering and Technology and Collaborative Innovation Center of Chemical Science and Engineering (Tianjin) Tianjin University department of chemistry & IMO-IMOMEC Hasselt University

The development of flexible supercapacitors(FSCs) capable of operating at high temperatures is crucial for expanding the application areas and operating conditions of supercapacitors. Gel polymer electrolytes and electrode materials stand as two key components that significantly impact the efficacy of hightemperature-tolerant FSCs(HT-FSCs). They should not only exhibit high electrochemical performance and excellent flexibility, but also withstand intense thermal stress. Considerable efforts have been devoted to enhancing their thermal stability while maintaining high electrochemical and mechanical performance. In this review, the fundamentals of HT-FSCs are outlined. A comprehensive overview of state-of-the-art progress and achievements in HT-FSCs, with a focus on thermally stable gel polymer electrolytes and electrode materials is provided. Finally, challenges and future perspectives regarding HT-FSCs are discussed, alongside strategies for elevating operational temperatures and *** review offers both theoretical foundations and practical guidelines for designing and manufacturing HT-FSCs, further promoting their widespread adoption across diverse fields.

关键词： Polymer membrane electrodes

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Rational modulation of fluorophosphate cathode by anionic groups to reduce the polarization behavior for fast-charging sodium-ion batteries

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Journal of Energy chemistry 2025年第1期100卷 509-521页

作者： Xinyuan Wang Fan Zhang Xingyu Zhou Qian Wang Changyu Liu Yangyang Liu Hui Wang Xiaojie Liu Key Laboratory of Synthetic and Natural Functional Molecule of the Ministry of Education College of Chemistry & Materials Science Northwest University

Na3V2（PO4）2O2F （VP） is recognized as a promising cathode material for sodium-ion batteries due to its stable structural framework and high specific *** functional theory （DFT） and finite element simulations show that incorporating SO42-into VP decreases its band gap,lowers the migration energy barrier,and ensures a uniform Na+concentration gradient and stress distribution during charge and discharge ***,the average Na+diffusion coefficient of Na3V2（PO4）1.95（SO4）0.05O2F（VPS-1） is roughly double that of VP,leading to enhanced rate capability (80 C,75.5 mAh g-1) and cycling stability (111.0 mAh g-1capacity after 1000 cycles at 10 C current density) for ***-1 exhibits outstanding fast-charging capabilities,achieving an 80%state of charge in just 8.1 *** assembled VPS-1//SbSn/NPC full cell demonstrated stable cycling over 200 cycles at a high 5 C current,maintaining an average coulombic efficiency of 95.35%.

关键词： Anionic group modulation Polarization behavior Fast-charging Sodium-ion battery Fluorophosphate Cathode

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