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S-scheme unidirectional transmission of CdS-CuO heterojunction benefits for superior photocatalytic hydrogen evolution efficiency
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作者 ZHAO Haiting YAN Zheng +2 位作者 LIU Yang JIANG Longde LUAN Jingde 《燃料化学学报(中英文)》 北大核心 2026年第1期1-14,共14页
The efficiency and stability of catalysts for photocatalytic hydrogen evolution(PHE)are largely governed by the charge transfer behaviors across the heterojunction interfaces.In this study,CuO,a typical semiconductor ... The efficiency and stability of catalysts for photocatalytic hydrogen evolution(PHE)are largely governed by the charge transfer behaviors across the heterojunction interfaces.In this study,CuO,a typical semiconductor featuring a broad spectral absorption range,is successfully employed as the electron acceptor to combine with CdS for constructing a S-scheme heterojunction.The optimized photocatalyst(CdSCuO2∶1)delivers an exceptional hydrogen evolution rate of 18.89 mmol/(g·h),4.15-fold higher compared with bare CdS.X-ray photoelectron spectroscopy(XPS)and ultraviolet-visible diffuse reflection absorption spectroscopy(UV-vis DRS)confirmed the S-scheme band structure of the composites.Moreover,the surface photovoltage(SPV)and electron paramagnetic resonance(EPR)indicated that the photogenerated electrons and photogenerated holes of CdS-CuO2∶1 were respectively transferred to the conduction band(CB)of CdS with a higher reduction potential and the valence band(VB)of CuO with a higher oxidation potential under illumination,as expected for the S-scheme mechanism.Density-functional-theory calculations of the electron density difference(EDD)disclose an interfacial electric field oriented from CdS to CuO.This built-in field suppresses charge recombination and accelerates carrier migration,rationalizing the markedly enhanced PHE activity.This study offers a novel strategy for designing S-scheme heterojunctions with high light harvesting and charge utilization toward sustainable solar-tohydrogen conversion. 展开更多
关键词 photocatalytic hydrogen evolution CdS-CuO S-scheme heterojunction electron directional transmission interfacial electric field DFT calculation
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High-T_(c) Nearly-Free-Electron Superconductivity in Quaternary Hydrides under Ambient Pressure
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作者 Bin Li Zhisi Cao +4 位作者 Junjie Zhai Mian Wu Ding Chi Shengli Liu Jian Sun 《Chinese Physics Letters》 2026年第1期265-296,共32页
We report a theoretical investigation into superconductivity within the MAXH_(6) quaternary hydride system using first-principles calculations,where M and A denote alkali and alkaline earth elements,respectively,and X... We report a theoretical investigation into superconductivity within the MAXH_(6) quaternary hydride system using first-principles calculations,where M and A denote alkali and alkaline earth elements,respectively,and X represents transition metal elements.Systematic analysis of electronic band structures,phonon dispersions,and electron-phonon coupling reveals that substitution of MA binary metal combinations and X metal atoms can create favorable conditions for superconductivity.Mapping of superconducting critical temperatures,combined with dynamical stability analysis through phonon calculations,identifies ten superconducting candidates at ambient pressure.Among these,LiNaAgH_(6) exhibits nearly-free-electron behavior reminiscent of monovalent electron superconductors.It demonstrates exceptional superconducting properties with electron–phonon coupling λ=2.707,which yields a superconducting transition temperature T_(c) of 206.4 K using the Allen–Dynes formula.Its structural analogs MgNaPdH_(6),LiMgPdH_(6),LiMgAgH_(6),LiMgAuH_(6) all exhibit superconducting transition temperatures above 110 K.These findings advance our fundamental understanding of superconductivity in quaternary hydrides and provide guidance for rational design of new high-temperature superconducting materials. 展开更多
关键词 alkali alkaline earth elementsrespectivelyand hydride system quaternary hydrides transition metal analysis electronic band structuresphonon dispersionsand high t c superconductivity first principles calculations electron phonon coupling
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Two-Dimensional MXene-Based Advanced Sensors for Neuromorphic Computing Intelligent Application
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作者 Lin Lu Bo Sun +2 位作者 Zheng Wang Jialin Meng Tianyu Wang 《Nano-Micro Letters》 2026年第2期664-691,共28页
As emerging two-dimensional(2D)materials,carbides and nitrides(MXenes)could be solid solutions or organized structures made up of multi-atomic layers.With remarkable and adjustable electrical,optical,mechanical,and el... As emerging two-dimensional(2D)materials,carbides and nitrides(MXenes)could be solid solutions or organized structures made up of multi-atomic layers.With remarkable and adjustable electrical,optical,mechanical,and electrochemical characteristics,MXenes have shown great potential in brain-inspired neuromorphic computing electronics,including neuromorphic gas sensors,pressure sensors and photodetectors.This paper provides a forward-looking review of the research progress regarding MXenes in the neuromorphic sensing domain and discussed the critical challenges that need to be resolved.Key bottlenecks such as insufficient long-term stability under environmental exposure,high costs,scalability limitations in large-scale production,and mechanical mismatch in wearable integration hinder their practical deployment.Furthermore,unresolved issues like interfacial compatibility in heterostructures and energy inefficiency in neu-romorphic signal conversion demand urgent attention.The review offers insights into future research directions enhance the fundamental understanding of MXene properties and promote further integration into neuromorphic computing applications through the convergence with various emerging technologies. 展开更多
关键词 TWO-DIMENSIONAL MXenes SENSOR Neuromorphic computing Multimodal intelligent system Wearable electronics
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Robust and Biodegradable Heterogeneous Electronics with Customizable Cylindrical Architecture for Interference-Free Respiratory Rate Monitoring
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作者 Jing Zhang Wenqi Wang +9 位作者 Sanwei Hao Hongnan Zhu Chao Wang Zhouyang Hu Yaru Yu Fangqing Wang Peng Fu Changyou Shao Jun Yang Hailin Cong 《Nano-Micro Letters》 2026年第1期914-934,共21页
A rapidly growing field is piezoresistive sensor for accurate respiration rate monitoring to suppress the worldwide respiratory illness.However,a large neglected issue is the sensing durability and accuracy without in... A rapidly growing field is piezoresistive sensor for accurate respiration rate monitoring to suppress the worldwide respiratory illness.However,a large neglected issue is the sensing durability and accuracy without interference since the expiratory pressure always coupled with external humidity and temperature variations,as well as mechanical motion artifacts.Herein,a robust and biodegradable piezoresistive sensor is reported that consists of heterogeneous MXene/cellulose-gelation sensing layer and Ag-based interdigital electrode,featuring customizable cylindrical interface arrangement and compact hierarchical laminated architecture for collectively regulating the piezoresistive response and mechanical robustness,thereby realizing the long-term breath-induced pressure detection.Notably,molecular dynamics simulations reveal the frequent angle inversion and reorientation of MXene/cellulose in vacuum filtration,driven by shear forces and interfacial interactions,which facilitate the establishment of hydrogen bonds and optimize the architecture design in sensing layer.The resultant sensor delivers unprecedented collection features of superior stability for off-axis deformation(0-120°,~2.8×10^(-3) A)and sensing accuracy without crosstalk(humidity 50%-100%and temperature 30-80).Besides,the sensor-embedded mask together with machine learning models is achieved to train and classify the respiration status for volunteers with different ages(average prediction accuracy~90%).It is envisioned that the customizable architecture design and sensor paradigm will shed light on the advanced stability of sustainable electronics and pave the way for the commercial application in respiratory monitory. 展开更多
关键词 Wearable electronics Piezoresistive sensor HETEROGENEOUS CELLULOSE Respiratory monitoring
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Emittance optimization of gridded thermionic‑cathode electron gun for high‑quality beam injectors
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作者 Xiao‑Yu Peng Hao Hu +3 位作者 Tong‑Ning Hu Jian Pang Jian‑Jun Deng Guang‑Yao Feng 《Nuclear Science and Techniques》 2026年第1期119-129,共11页
Electron beam injectors are pivotal components of large-scale scientific instruments,such as synchrotron radiation sources,free-electron lasers,and electron-positron colliders.The quality of the electron beam produced... Electron beam injectors are pivotal components of large-scale scientific instruments,such as synchrotron radiation sources,free-electron lasers,and electron-positron colliders.The quality of the electron beam produced by the injector critically influences the performance of the entire accelerator-based scientific research apparatus.The injectors of such facilities usually use photocathode and thermionic-cathode electron guns.Although the photocathode injector can produce electron beams of excellent quality,its associated laser system is massive and intricate.The thermionic-cathode electron gun,especially the gridded electron gun injector,has a simple structure capable of generating numerous electron beams.However,its emittance is typically high.In this study,methods to reduce beam emittance are explored through a comprehensive analysis of various grid structures and preliminary design results,examining the evolution of beam phase space at different grid positions.An optimization method for reducing the emittance of a gridded thermionic-cathode electron gun is proposed through theoretical derivation,electromagnetic-field simulation,and beam-dynamics simulation.A 50%reduction in emittance was achieved for a 50 keV,1.7 A electron gun,laying the foundation for the subsequent design of a high-current,low-emittance injector. 展开更多
关键词 Electron gun Gridded Beam injector Beam dynamics Emittance optimization
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管制席位气象终端虚拟悬浮键盘的研制
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作者 韩涛 韩坤昱 《黑龙江科学》 2026年第2期149-151,共3页
针对管制席位台面空间受限导致无法部署物理键盘,进而影响气象终端故障排查与快速操作效率的问题,研制了一款虚拟悬浮键盘软件。系统基于Electron+Vue3跨平台框架开发,采用Python作为后端驱动。通过Windows API建立系统级钩子(Hook),实... 针对管制席位台面空间受限导致无法部署物理键盘,进而影响气象终端故障排查与快速操作效率的问题,研制了一款虚拟悬浮键盘软件。系统基于Electron+Vue3跨平台框架开发,采用Python作为后端驱动。通过Windows API建立系统级钩子(Hook),实现全局热键监听与组合键触发,利用进程间通信(IPC)技术实现前端可视化交互与后端逻辑的实时响应,设计“悬浮球”与自动隐藏机制,最小化占用屏幕资源,实现了全功能虚拟键盘输入、系统级快捷指令调度(如强制结束进程、截屏、重启)及界面自适应悬浮展示。软件占用内存低,运行稳定,不干扰管制主业务系统的运行,有效解决了无物理键盘场景下的输入与控制难题,显著提升了设备保障人员的现场维护效率,具有较高的工程应用价值。 展开更多
关键词 虚拟键盘 ELECTRON 悬浮球 系统钩子 人机交互
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Multifunctional Dipoles Enabling Enhanced Ionic and Electronic Transport for High‑Energy Batteries
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作者 Shihai Cao Yuntong Sun +4 位作者 Yinghao Li Ao Wang Wenyao Zhang Zhendong Hao Jong‑Min Lee 《Nano-Micro Letters》 2026年第3期685-724,共40页
Achieving high-energy density remains a key objective for advanced energy storage systems.However,challenges,such as poor cathode conductivity,anode dendrite formation,polysulfide shuttling,and electrolyte degradation... Achieving high-energy density remains a key objective for advanced energy storage systems.However,challenges,such as poor cathode conductivity,anode dendrite formation,polysulfide shuttling,and electrolyte degradation,continue to limit performance and stability.Molecular and ionic dipole interactions have emerged as an effective strategy to address these issues by regulating ionic transport,modulating solvation structures,optimizing interfacial chemistry,and enhancing charge transfer kinetics.These interactions also stabilize electrode interfaces,suppress side reactions,and mitigate anode corrosion,collectively improving the durability of high-energy batteries.A deeper understanding of these mechanisms is essential to guide the design of next-generation battery materials.Herein,this review summarizes the development,classification,and advantages of dipole interactions in high-energy batteries.The roles of dipoles,including facilitating ion transport,controlling solvation dynamics,stabilizing the electric double layer,optimizing solid electrolyte interphase and cathode–electrolyte interface layers,and inhibiting parasitic reactions—are comprehensively discussed.Finally,perspectives on future research directions are proposed to advance dipole-enabled strategies for high-performance energy storage.This review aims to provide insights into the rational design of dipole-interactive systems and promote the progress of electrochemical energy storage technologies. 展开更多
关键词 High-energy batteries Electrochemical processes Ionic transport Electronic migration DIPOLES
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Evaluation of polycarbonate films as detection materials for high‑dose electron beam radiation detection
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作者 Ke Wang Xiao‑Dong Wang Xiong‑Hui Fei 《Nuclear Science and Techniques》 2026年第1期141-151,共11页
In this study,the dosimetric characteristics(thickness applicability,preheating time,temperature and humidity dependence,in-batch uniformity,readout reproducibility,dose linearity,self-decay,and electron energy respon... In this study,the dosimetric characteristics(thickness applicability,preheating time,temperature and humidity dependence,in-batch uniformity,readout reproducibility,dose linearity,self-decay,and electron energy response)of engineered polycarbonate films irradiated with an electron beam(0–600 kGy)were investigated using photoluminescence spectroscopy.The results show a linear relationship between photoluminescence intensity and radiation dose when the thickness of the polycarbonate film is 0.3 mm.A higher fluorescence intensity can be obtained by preheating at 60℃ for 180 min before photoluminescence spectrum analysis.As the temperature during spectral testing and the ambient humidity(during and after irradiation)increased,the photoluminescence intensity of the polycarbonate films decreased.The photoluminescence intensity deviation of the polycarbonate films produced within the same batch at 100 kGy is 2.73%.After ten times of repeated excitations and readouts,the coefficients of variation in photoluminescence intensity are less than 8.6%,and the linear correlation coefficient between photoluminescence intensity and irradiation dose is 0.965 in the dose capture range of 20–600 kGy.Within 60 days of irradiation,the photoluminescence intensity of the polycarbonate film decreased to 60%of the initial value.The response of the 0.3 mm polycarbonate films to electron beams with energies exceeding 3.5 MeV does not differ significantly.This comprehensive analysis indicates the potential of polycarbonate films as a high-radiation dose detection material. 展开更多
关键词 Electron beam irradiation POLYCARBONATE Dose detection Radiophotoluminescence Dosimetric characteristics
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Ultrastructure and key identification points of fossilized Os Draconis in traditional Chinese medicine
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作者 Dong-Han Bai Zi Xing +5 位作者 Zi-Hao Zhang Zhi-Jie Zhang Da-Jun Lu Nan-Xi Huang Qiao-Chu Wang Lu Luo 《Traditional Medicine Research》 2026年第1期39-46,共8页
Background:The medicinal material known as Os Draconis(Longgu)originates from fossilized remains of ancient mammals and is widely used in treating emotional and mental conditions.However,fossil resources are nonrenewa... Background:The medicinal material known as Os Draconis(Longgu)originates from fossilized remains of ancient mammals and is widely used in treating emotional and mental conditions.However,fossil resources are nonrenewable,and clinical demand is increasingly difficult to meet,leading to a proliferation of counterfeit products.During prolonged geological burial,static pressure from the surrounding strata severely compromises the microstructural integrity of osteons in Os Draconis,but Os Draconis still largely retains the structural features of mammalian bone.Methods:Using verified authentic Os Draconis samples over 10,000 years old as a baseline,this study summarizes the ultrastructural characteristics of genuine Os Draconis.Employing electron probe microanalysis and optical polarized light microscopy,we examined 28 batches of authentic Os Draconis and 31 batches of counterfeits to identify their ultrastructural differences.Key points for ultrastructural identification of Os Draconis were compiled,and a new identification approach was proposed based on these differences.Results:Authentic Os Draconis exhibited distinct ultrastructural markers:irregularly shaped osteons with traversing fissures,deformed/displaced Haversian canals,and secondary mineral infill(predominantly calcium carbonate).Counterfeits showed regular osteon arrangements,absent traversal fissures,and homogeneous hydroxyapatite composition.Lab-simulated samples lacked structural degradation features.EPMA confirmed calcium carbonate infill in fossilized Haversian canals,while elemental profiles differentiated lacunae types(void vs.mineral-packed).Conclusion:The study established ultrastructural criteria for authentic Os Draconis identification:osteon deformation,geological fissures penetrating bone units,and heterogenous mineral deposition.These features,unattainable in counterfeits or modern processed bones,provide a cost-effective,accurate identification method.This approach bridges gaps in TCM material standardization and supports quality control for clinical applications. 展开更多
关键词 Os Draconis ULTRASTRUCTURE identification points electron probe polarized light microscope
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MXene-Based Wearable Contact Lenses: Integrating Smart Technology into Vision Care
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作者 Arezoo Khosravi Atefeh Zarepour +1 位作者 Ali Zarrabi Siavash Iravani 《Nano-Micro Letters》 2026年第1期490-508,共19页
MXene-based smart contact lenses demonstrate a cutting-edge advancement in wearable ophthalmic technology,combining real-time biosensing,therapeutic capabilities,and user comfort in a single platform.These devices tak... MXene-based smart contact lenses demonstrate a cutting-edge advancement in wearable ophthalmic technology,combining real-time biosensing,therapeutic capabilities,and user comfort in a single platform.These devices take the advantage of the exceptional electrical conductivity,mechanical flexibility,and biocompatibility of two-dimensional MXenes to enable noninvasive,tear-based monitoring of key physiological markers such as intraocular pressure and glucose levels.Recent developments focus on the integration of transparent MXene films into the conventional lens materials,allowing multifunctional performance including photothermal therapy,antimicrobial and anti-inflammation protection,and dehydration resistance.These innovations offer promising strategies for ocular disease management and eye protection.In addition to their multifunctionality,improvements in MXene synthesis and device engineering have enhanced the stability,transparency,and wearability of these lenses.Despite these advances,challenges remain in long-term biostability,scalable production,and integration with wireless communication systems.This review summarizes the current progress,key challenges,and future directions of MXene-based smart contact lenses,highlighting their transformative potential in next-generation digital healthcare and ophthalmic care. 展开更多
关键词 MXenes Wearable contact lenses Intraocular lenses Drug delivery Wearable electronics
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Influence of minor Sc on microstructure and properties of AA7085 alloy
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作者 Ting-bin LIANG Hong WANG +8 位作者 Jia-hai LI Zhi-chao YANG Bin WANG De-yu ZHANG Xiang-yi ZHANG Asad ALI Xi-zhou KAI Yu-tao ZHAO Shuang-bao WANG 《Transactions of Nonferrous Metals Society of China》 2026年第1期43-67,共25页
The age-hardening response,mechanical,and corrosion-resistant properties of AA7085 alloys with and without the addition of 0.3 wt.%scandium(Sc)were compared.Using advanced techniques such as aberration-corrected trans... The age-hardening response,mechanical,and corrosion-resistant properties of AA7085 alloys with and without the addition of 0.3 wt.%scandium(Sc)were compared.Using advanced techniques such as aberration-corrected transmission electron microscopy and first-principles calculations,the underlying micromechanisms of Sc microalloying were revealed.Results show that the increase in strength of the AA7085-Sc alloy is mainly attributed to the decreased Al grain size and increased number density of both Al_(3)Sc@Al_(3)(Sc,Zr)core−shell nanoparticles and Sc-containingη_(p) and GP−η_(p) nanoprecipitates.Strong strain fields and evident electron transfer from Zr to the neighboring matrix Al atoms exist at the Al_(3)Sc@Al_(3)(Sc,Zr)/Al interface.The Sc doping in GP−η_(p) andη_(p) suppresses the GP−η_(p)→η_(p) transformation.Modified corrosion resistance of the AA7085-Sc alloy compared with AA7085 alloy is associated with the fine grain boundary precipitates ofη_(p)hases and narrow precipitation free zone.The reasons of property changes of AA7085 alloy after Sc microalloying are explored based on the multiscale microstructural characterization. 展开更多
关键词 7085 aluminum alloy Sc microalloying microstructure PROPERTY transmission electron microscopy
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Mechanical Properties Analysis of Flexible Memristors for Neuromorphic Computing
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作者 Zhenqian Zhu Jiheng Shui +1 位作者 Tianyu Wang Jialin Meng 《Nano-Micro Letters》 2026年第1期53-79,共27页
The advancement of flexible memristors has significantly promoted the development of wearable electronic for emerging neuromorphic computing applications.Inspired by in-memory computing architecture of human brain,fle... The advancement of flexible memristors has significantly promoted the development of wearable electronic for emerging neuromorphic computing applications.Inspired by in-memory computing architecture of human brain,flexible memristors exhibit great application potential in emulating artificial synapses for highefficiency and low power consumption neuromorphic computing.This paper provides comprehensive overview of flexible memristors from perspectives of development history,material system,device structure,mechanical deformation method,device performance analysis,stress simulation during deformation,and neuromorphic computing applications.The recent advances in flexible electronics are summarized,including single device,device array and integration.The challenges and future perspectives of flexible memristor for neuromorphic computing are discussed deeply,paving the way for constructing wearable smart electronics and applications in large-scale neuromorphic computing and high-order intelligent robotics. 展开更多
关键词 Flexible memristor Neuromorphic computing Mechanical property Wearable electronics
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On-Skin Epidermal Electronics for Next-Generation Health Management
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作者 Jinbin Xu Xiaoliang Chen +7 位作者 Sheng Li Yizhuo Luo Shizheng Deng Bo Yang Jian Lv Hongmiao Tian Xiangming Li Jinyou Shao 《Nano-Micro Letters》 2026年第1期609-646,共38页
Continuous monitoring of biosignals is essential for advancing early disease detection,personalized treatment,and health management.Flexible electronics,capable of accurately monitoring biosignals in daily life,have g... Continuous monitoring of biosignals is essential for advancing early disease detection,personalized treatment,and health management.Flexible electronics,capable of accurately monitoring biosignals in daily life,have garnered considerable attention due to their softness,conformability,and biocompatibility.However,several challenges remain,including imperfect skin-device interfaces,limited breathability,and insufficient mechanoelectrical stability.On-skin epidermal electronics,distinguished by their excellent conformability,breathability,and mechanoelectrical robustness,offer a promising solution for high-fidelity,long-term health monitoring.These devices can seamlessly integrate with the human body,leading to transformative advancements in future personalized healthcare.This review provides a systematic examination of recent advancements in on-skin epidermal electronics,with particular emphasis on critical aspects including material science,structural design,desired properties,and practical applications.We explore various materials,considering their properties and the corresponding structural designs developed to construct high-performance epidermal electronics.We then discuss different approaches for achieving the desired device properties necessary for long-term health monitoring,including adhesiveness,breathability,and mechanoelectrical stability.Additionally,we summarize the diverse applications of these devices in monitoring biophysical and physiological signals.Finally,we address the challenges facing these devices and outline future prospects,offering insights into the ongoing development of on-skin epidermal electronics for long-term health monitoring. 展开更多
关键词 On-skin epidermal electronics ADHESIVENESS Breathability Mechanoelectrical stability Long-term biosignal monitoring
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Te-Modulated Fe Single Atom with Synergistic Bidirectional Catalysis for High-Rate and Long-Cycling Lithium-Sulfur Battery
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作者 Jian Guo Lu Chen +4 位作者 Lijun Wang Kangfei Liu Ting He Jia Yu Hongbin Zhao 《Nano-Micro Letters》 2026年第1期827-842,共16页
Single-atom catalysts(SACs)have garnered significant attention in lithium-sulfur(Li-S)batteries for their potential to mitigate the severe polysulfide shuttle effect and sluggish redox kinetics.However,the development... Single-atom catalysts(SACs)have garnered significant attention in lithium-sulfur(Li-S)batteries for their potential to mitigate the severe polysulfide shuttle effect and sluggish redox kinetics.However,the development of highly efficient SACs and a comprehensive understanding of their structure-activity relationships remain enormously challenging.Herein,a novel kind of Fe-based SAC featuring an asymmetric FeN_(5)-TeN_(4) coordination structure was precisely designed by introducing Te atom adjacent to the Fe active center to enhance the catalytic activity.Theoretical calculations reveal that the neighboring Te atom modulates the local coordination environment of the central Fe site,elevating the d-band center closer to the Fermi level and strengthening the d-p orbital hybridization between the catalyst and sulfur species,thereby immobilizing polysulfides and improving the bidirectional catalysis of Li-S redox.Consequently,the Fe-Te atom pair catalyst endows Li-S batteries with exceptional rate performance,achieving a high specific capacity of 735 mAh g^(−1) at 5 C,and remarkable cycling stability with a low decay rate of 0.038%per cycle over 1000 cycles at 1 C.This work provides fundamental insights into the electronic structure modulation of SACs and establishes a clear correlation between precisely engineered atomic configurations and their enhanced catalytic performance in Li-S electrochemistry. 展开更多
关键词 Single-atom catalyst Coordination environment Electronic structure Bidirectional catalysis Li-S batteries
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Composite descriptor for screening mechanical properties in high-entropy diborides
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作者 Yong FAN Jin-feng NIE +3 位作者 Jin WANG Zhi-gang DING Wei LIU Yong-hao ZHAO 《Transactions of Nonferrous Metals Society of China》 2026年第1期218-230,共13页
The composition−property relationship of 18 quaternary high entropy diborides(HEBs)consisting of boron and IVB,VB and VIB transition metals(TM)was investigated using first-principles calculations.A valence electron co... The composition−property relationship of 18 quaternary high entropy diborides(HEBs)consisting of boron and IVB,VB and VIB transition metals(TM)was investigated using first-principles calculations.A valence electron concentration−relative electronegativity(VEC−REN)composite descriptor was developed to effectively predict the mechanical properties of HEBs.The results demonstrate that with a fixed VEC,the rise of the REN makes HEBs harder but more brittle when the electronegativity of doped TM atoms is lower than that of boron atoms.However,HEBs become softer and more ductile as REN increases if the doped TM atoms have higher electronegativity than boron atoms.The VEC−REN composite descriptor can accurately classify and predict the mechanical properties of HEBs with different components,which provides important theoretical guidance for the rapid design and development of novel high-entropy ceramic materials. 展开更多
关键词 first-principles high-entropy diborides valence electron concentration relative electronegativity mechanical properties
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Coupled Effects of Single-Vacancy Defect Positions on the Mechanical Properties and Electronic Structure of Aluminum Crystals
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作者 Binchang Ma Xinhai Yu Gang Huang 《Computers, Materials & Continua》 2026年第1期332-352,共21页
Vacancy defects,as fundamental disruptions in metallic lattices,play an important role in shaping the mechanical and electronic properties of aluminum crystals.However,the influence of vacancy position under coupled t... Vacancy defects,as fundamental disruptions in metallic lattices,play an important role in shaping the mechanical and electronic properties of aluminum crystals.However,the influence of vacancy position under coupled thermomechanical fields remains insufficiently understood.In this study,transmission and scanning electron microscopy were employed to observe dislocation structures and grain boundary heterogeneities in processed aluminum alloys,suggesting stress concentrations and microstructural inhomogeneities associated with vacancy accumulation.To complement these observations,first-principles calculations and molecular dynamics simulations were conducted for seven single-vacancy configurations in face-centered cubic aluminum.The stress response,total energy,density of states(DOS),and differential charge density were examined under varying compressive strain(ε=0–0.1)and temperature(0–600 K).The results indicate that face-centered vacancies tend to reduce mechanical strength and perturb electronic states near the Fermi level,whereas corner and edge vacancies appear to have weaker effects.Elevated temperatures may partially restore electronic uniformity through thermal excitation.Overall,these findings suggest that vacancy position exerts a critical but position-dependent influence on coupled structure-property relationships,offering theoretical insights and preliminary experimental support for defect-engineered aluminum alloy design. 展开更多
关键词 Aluminum crystal vacancy defect microstructural characterization stress response electronic structure thermomechanical coupling
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Quantum-Size FeS_(2) with Delocalized Electronic Regions Enable High-Performance Sodium-Ion Batteries Across Wide Temperatures
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作者 Tianlin Li Danyang Zhao +8 位作者 Meiyu Shi Chao Tian Jie Yi Qing Yin Yongzhi Li Bin Xiao Jiqiu Qi Peng Cao Yanwei Sui 《Nano-Micro Letters》 2026年第1期355-374,共20页
Wide-temperature applications of sodium-ion batteries(SIBs)are severely limited by the sluggish ion insertion/diffusion kinetics of conversion-type anodes.Quantum-sized transition metal dichalcogenides possess unique ... Wide-temperature applications of sodium-ion batteries(SIBs)are severely limited by the sluggish ion insertion/diffusion kinetics of conversion-type anodes.Quantum-sized transition metal dichalcogenides possess unique advantages of charge delocalization and enrich uncoordinated electrons and short-range transfer kinetics,which are crucial to achieve rapid low-temperature charge transfer and high-temperature interface stability.Herein,a quantum-scale FeS_(2) loaded on three-dimensional Ti_(3)C_(2) MXene skeletons(FeS_(2) QD/MXene)fabricated as SIBs anode,demonstrating impressive performance under wide-temperature conditions(−35 to 65).The theoretical calculations combined with experimental characterization interprets that the unsaturated coordination edges of FeS_(2) QD can induce delocalized electronic regions,which reduces electrostatic potential and significantly facilitates efficient Na+diffusion across a broad temperature range.Moreover,the Ti_(3)C_(2) skeleton reinforces structural integrity via Fe-O-Ti bonding,while enabling excellent dispersion of FeS_(2) QD.As expected,FeS_(2) QD/MXene anode harvests capacities of 255.2 and 424.9 mAh g^(−1) at 0.1 A g^(−1) under−35 and 65,and the energy density of FeS_(2) QD/MXene//NVP full cell can reach to 162.4 Wh kg^(−1) at−35,highlighting its practical potential for wide-temperatures conditions.This work extends the uncoordinated regions induced by quantum-size effects for exceptional Na^(+)ion storage and diffusion performance at wide-temperatures environment. 展开更多
关键词 Quantum-size effect Electron delocalization Efficient short-range transfer kinetics Wide-temperature Sodium-ion batteries
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