Our understanding of how photons couple to different degrees of freedom in solids forms the bedrock of ultrafast physics and materials sciences.In this review,the emergent ultrafast dynamics in condensed matter at the...Our understanding of how photons couple to different degrees of freedom in solids forms the bedrock of ultrafast physics and materials sciences.In this review,the emergent ultrafast dynamics in condensed matter at the attosecond timescale have been intensively discussed.In particular,the focus is put on recent developments of attosecond dynamics of charge,exciton,and magnetism.New concepts and indispensable role of interactions among multiple degrees of freedom in solids are highlighted.Applications of attosecond electronic metrology and future prospects toward attosecond dynamics in condensed matter are further discussed.These pioneering studies promise future development of advanced attosecond science and technology such as attosecond lasers,laser medical engineering,and ultrafast electronic devices.展开更多
Modern materials science generates vast and diverse datasets from both experiments and computations,yet these multi-source,heterogeneous data often remain disconnected in isolated“silos”.Here,we introduce MaterialsG...Modern materials science generates vast and diverse datasets from both experiments and computations,yet these multi-source,heterogeneous data often remain disconnected in isolated“silos”.Here,we introduce MaterialsGalaxy,a comprehensive platform that deeply fuses experimental and theoretical data in condensed matter physics.Its core innovation is a structure similarity-driven data fusion mechanism that quantitatively links cross-modal records—spanning diffraction,crystal growth,computations,and literature—based on their underlying atomic structures.The platform integrates artificial intelligence(AI)tools,including large language models(LLMs)for knowledge extraction,generative models for crystal structure prediction,and machine learning property predictors,to enhance data interpretation and accelerate materials discovery.We demonstrate that MaterialsGalaxy effectively integrates these disparate data sources,uncovering hidden correlations and guiding the design of novel materials.By bridging the long-standing gap between experiment and theory,MaterialsGalaxy provides a new paradigm for data-driven materials research and accelerates the discovery of advanced materials.展开更多
The haloscope based on the TM_(010)mode cavity is a well-established technique for detecting QCD axions.However,the method has limitations in detecting high-mass axion due to significant volume loss in the high-freque...The haloscope based on the TM_(010)mode cavity is a well-established technique for detecting QCD axions.However,the method has limitations in detecting high-mass axion due to significant volume loss in the high-frequency cavity.Utilizing a higher-order mode cavity can effectively reduce the volume loss of the high-frequency cavity.The rotatable dielectric pieces as a tuning mechanism can compensate for the degradation of the form factor of the higher-order mode.Nevertheless,the introduction of dielectric causes additional volume loss.To address these issues,this paper proposes a novel design scheme by adding a central metal rod to the higher-order mode cavity tuned by dielectrics,which improves the performance of the haloscope due to the increased effective volume of the cavity detector.The superiority of the novel design is demonstrated by comparing its simulated performance with previous designs.Moreover,the feasibility of the scheme is verified by the full-wave simulation results of the mechanical design model.展开更多
The cobalt-free Mn-based Li-rich layered oxide material has the advantages of low cost,high energy density,and good performance at low temperatures,and is the promising choice for energy storage batteries.However,the ...The cobalt-free Mn-based Li-rich layered oxide material has the advantages of low cost,high energy density,and good performance at low temperatures,and is the promising choice for energy storage batteries.However,the long-cycling stability of batteries needs to be improved.Herein,the Mn-based Li-rich cathode materials with small amounts of Li2 MnO3 crystal domains and gradient doping of Al and Ti elements from the surface to the bulk have been developed to improve the structure and interface stability.Then the batteries with a high energy density of 600 Wh kg^(-1),excellent capacity retention of 99.7%with low voltage decay of 0.03 mV cycle^(-1) after 800 cycles,and good rates performances can be achieved.Therefore,the structure and cycling stability of low voltage Mn-based Li-rich cathode materials can be significantly improved by the bulk structure design and interface regulation,and this work has paved the way for developing low-cost and high-energy Mn-based energy storage batteries with long lifetime.展开更多
Silicon(Si)is a promising anode material for rechargeable batteries due to its high theoretical capacity and abundance,but its practical application is hindered by the continuous growth of porous solid-electrolyte int...Silicon(Si)is a promising anode material for rechargeable batteries due to its high theoretical capacity and abundance,but its practical application is hindered by the continuous growth of porous solid-electrolyte interphase(SEI),leading to capacity fade.Herein,a LiF-Pie structured SEI is proposed,with LiF nanodomains encapsulated in the inner layer of the organic cross-linking silane matrix.A series of advanced techniques such as cryogenic electron microscopy,time-of-flight secondary ion mass spectrometry,and matrix-assisted laser desorption/ionization time-of-flight mass spectrometry have provided detailed insights into the formation mechanism,nanostructure,and chemical composition of the interface.With such SEI,the capacity retention of LiCoO_(2)||Si is significantly improved from 49.6%to 88.9%after 300 cycles at 100 mA g^(-1).These findings provide a desirable interfacial design principle with enhanced(electro)chemical and mechanical stability,which are crucial for sustaining Si anode functionality,thereby significantly advancing the reliability and practical application of Si-based anodes.展开更多
Low-dimensional physics provides profound insights into strongly correlated interactions,leading to enhancedquantum effects and the emergence of exotic quantum states.The Ln_(3)ScBi_(5)family stands out as a chemicall...Low-dimensional physics provides profound insights into strongly correlated interactions,leading to enhancedquantum effects and the emergence of exotic quantum states.The Ln_(3)ScBi_(5)family stands out as a chemicallyversatile kagome platform with mixed low-dimensional structural framework and tunable physical properties.Ourresearch initiates with a comprehensive evaluation of the currently known Ln_(3)ScBi_(5)(Ln=La-Nd,Sm)materials,providing a robust methodology for assessing their stability frontiers within this system.Focusing on Pr_(3)ScBi_(5),we investigate the influence of the zigzag chains of quasi-one-dimensional(Q1D)motifs and the distorted kagomelayers of quasi-two-dimensional(Q2D)networks in the mixed-dimensional structure on the intricate magneticground states and unique spin fluctuations.Our study reveals that the noncollinear antiferromagnetic(AFM)moments of Pr^(3+)ions are confined within the Q2D kagome planes,displaying minimal in-plane anisotropy.Incontrast,a strong AFM coupling is observed within the Q1D zigzag chains,significantly constraining spin motion.Notably,magnetic frustration is partially a consequence of coupling to conduction electrons via Ruderman-Kittel-Kasuya-Yosida interaction,highlighting a promising framework for future investigations into mixed-dimensional frustration in Ln_(3)ScBi_(5) systems.展开更多
The precise control of wrinkles and strain gradients in nanofilm is of significant interest due to their profound influence on electronic band structures and spin states.Here,we employ ultrafast electron diffraction(U...The precise control of wrinkles and strain gradients in nanofilm is of significant interest due to their profound influence on electronic band structures and spin states.Here,we employ ultrafast electron diffraction(UED)to study the picosecond-scale dynamics of laser-induced bending in 2H-MoTe2 thin films.展开更多
Density-functional-theory(DFT)simulations with the Vienna Ab initio Simulation Package(VASP)are indispensable in computational materials science but often require extensive manual setup,monitoring,and postprocessing.H...Density-functional-theory(DFT)simulations with the Vienna Ab initio Simulation Package(VASP)are indispensable in computational materials science but often require extensive manual setup,monitoring,and postprocessing.Here,we introduce VASPilot,an open-source platform that fully automates VASP workflows via a multi-agent architecture built on the CrewAI framework and a standardized model context protocol(MCP).VASPilot’s agent suite handles every stage of a VASP study from retrieving crystal structures and generating input files to submitting Slurm jobs,parsing error messages,and dynamically adjusting parameters for seamless restarts.A lightweight Quart-based web interface provides intuitive task submission,real-time progress tracking,and drill-down access to execution logs,structure visualizations,and plots.We validated VASPilot on both routine and advanced benchmarks:automated band-structure and density-of-states calculations(including on-the-fly symmetry corrections),plane-wave cutoff convergence tests,lattice-constant optimizations with various van der Waals corrections,and cross-material band-gap comparisons for transition-metal dichalcogenides.In all cases,VASPilot completed the missions reliably and without manual intervention.Moreover,its modular design allows easy extension to other DFT codes simply by deploying the appropriate MCP server.By offloading technical overhead,VASPilot enables researchers to focus on scientific discovery and accelerates high-throughput computational materials research.展开更多
Metal superhydride compounds(MSHCs)have attracted much attention in the fields of high-pressure physics due to the superconductivity properties deriving from the metallic-hydrogen-like characteristics and relatively m...Metal superhydride compounds(MSHCs)have attracted much attention in the fields of high-pressure physics due to the superconductivity properties deriving from the metallic-hydrogen-like characteristics and relatively mild synthesis conditions.However,their energetic performance and related potential applications are still open issues till now.In this study,CaH_(6)and NbH_(3),which exhibit evidently differences in their geometric and electronic structures,were chosen as examples of MSHCs to investigate their energetic performance.The structure,bonding features and energetic performance of CaH_(6)and NbH_(3)were predicted based on first-principles calculations.Our results reveal that high-pressure MSHCs always exhibit high energy densities.The range of theoretical energy density of CaH_(6)was predicted as 2.3-5.3 times of TNT,while the value for NbH_(3)was predicted as 1.2 times of TNT.Our study further uncover that CaH_(6)has outstanding energetic properties,which are ascribed to the three-dimensional(3D)aromatic H sublattice and the strong covalent bonding between the H atoms.Moreover,the detonation process and products of rapid energy-release stage of CaH_(6)were simulated via AIMD method,based on which its superior combustion performance was predicted and its specific impulse was calculated as 490.66 s.This study not only enhances the chemical understanding of MSHCs,but also extends the paradigm of traditional energetic materials and provides a new route to design novel high energy density materials.展开更多
Based on the Smit-Suhl formula,we propose a universal approach for solving the magnon-magnon coupling problem in bilayer coupled systems(e.g.,antiferromagnets).This method requires only the energy expression,enabling ...Based on the Smit-Suhl formula,we propose a universal approach for solving the magnon-magnon coupling problem in bilayer coupled systems(e.g.,antiferromagnets).This method requires only the energy expression,enabling the automatic derivation of analytical expressions for the eigenmatrix elements via symbolic computation,eliminating the need for tedious manual calculations.Using this approach,we investigate the impact of magnetic hysteresis on magnon-magnon coupling in a system with interlayer Dzyaloshinskii-Moriya interaction(DMI).The magnetic hysteresis leads to an asymmetric magnetic field dependence of the resonance frequency and alters the number of degeneracy points between the pure optical and acoustic modes.Moreover,it can result in the coupling strength at the gap of the f–H phase diagram being nearly vanishing,contrary to the conventionally expected maximum.These results deepen the understanding of the effect of interlayer DMI on magnon–magnon coupling and the proposed universal method significantly streamlines the solving process of magnon–magnon coupling problems.展开更多
The intrinsic pressure framework,which treats self-propelling force as an external force,provides a convenient and consistent description of mechanical equilibrium in active matter.However,direct experimental evidence...The intrinsic pressure framework,which treats self-propelling force as an external force,provides a convenient and consistent description of mechanical equilibrium in active matter.However,direct experimental evidence is still lacking.To validate this framework,here we employ a programmable robotic platform,where a single light-controlled wheeled robot travels in an activity landscape.Our experiments quantitatively demonstrate that the intrinsic pressure difference across the activity interface is balanced by the emerged polarization force.This result unambiguously confirms the theoretical predictions,thus validating the intrinsic pressure framework and laying the experimental foundation for the intrinsic pressure-based mechanical description of dry active matter.展开更多
The magnetic properties and Kondo effect in Ce3TiBi5 with a quasi-one-dimensional structure were investigated using in situ high-pressure resistivity measurements up to 48 GPa.At ambient pressure,Ce_(3)TiBi_(5) underg...The magnetic properties and Kondo effect in Ce3TiBi5 with a quasi-one-dimensional structure were investigated using in situ high-pressure resistivity measurements up to 48 GPa.At ambient pressure,Ce_(3)TiBi_(5) undergoes an antiferromagnetic(AFM)transition at T_(N)∼5 K.Under high pressures within 8.9 GPa,we find that Kondo scattering contributes differently to the high-temperature resistance,R(T),depending on the applied current direction,demonstrating a significantly anisotropic Kondo effect.The complete P–T phase diagram has been constructed,in which the pressure dependence of T_(N) exhibits a dome-like shape.The AFM order remains robust under pressure,even when the coherence temperature T^(*) far exceeds 300 K.We attribute the observed anisotropic Kondo effect and the robust AFM to the underlying anisotropy in electronic hybridization under high pressure.展开更多
Electrocatalytic nitric oxide(NO)reduction reaction(NORR)is a promising and sustainable process that can simultaneously realize green ammonia(NH3)synthesis and hazardous NO removal.However,current NORR performances ar...Electrocatalytic nitric oxide(NO)reduction reaction(NORR)is a promising and sustainable process that can simultaneously realize green ammonia(NH3)synthesis and hazardous NO removal.However,current NORR performances are far from practical needs due to the lack of efficient electrocatalysts.Engineering the lattice of metal-based nanomaterials via phase control has emerged as an effective strategy to modulate their intrinsic electrocatalytic properties.Herein,we realize boron(B)-insertion-induced phase regulation of rhodium(Rh)nanocrystals to obtain amorphous Rh_(4)B nanoparticles(NPs)and hexagonal close-packed(hcp)RhB NPs through a facile wet-chemical method.A high Faradaic efficiency(92.1±1.2%)and NH_(3) yield rate(629.5±11.0μmol h^(−1) cm^(−2))are achieved over hcp RhB NPs,far superior to those of most reported NORR nanocatalysts.In situ spectro-electrochemical analysis and density functional theory simulations reveal that the excellent electrocatalytic performances of hcp RhB NPs are attributed to the upshift of d-band center,enhanced NO adsorption/activation profile,and greatly reduced energy barrier of the rate-determining step.A demonstrative Zn-NO battery is assembled using hcp RhB NPs as the cathode and delivers a peak power density of 4.33 mW cm−2,realizing simultaneous NO removal,NH3 synthesis,and electricity output.展开更多
Layered oxides of P2-type Nao.68Cuo.34Mno.6602, P2-type Nao.68Cuo.34Mno.50Tio.1602, and O＇3-type NaCuo.67Sbo.3302 were synthesized and evaluated as cathode materials for room-temperature sodium-ion batteries. The fir...Layered oxides of P2-type Nao.68Cuo.34Mno.6602, P2-type Nao.68Cuo.34Mno.50Tio.1602, and O＇3-type NaCuo.67Sbo.3302 were synthesized and evaluated as cathode materials for room-temperature sodium-ion batteries. The first two materials can deliver a capacity of around 70 mAh/g. The Cu2＋ is oxidized to Cu3＋ during charging, and the Cu3＋ goes back to Cu2＋ upon discharging. This is the first demonstration of the highly reversible change of the redox couple of Cu2＋/Cu3＋ with high storage potential in secondary batteries.展开更多
This is the first time that a novel anode material, spinel Li4Ti5O12 which is well known as a ＂zero-strain＂ anode material for lithium storage, has been introduced for sodium-ion battery. The Li4Ti5O12 shows an aver...This is the first time that a novel anode material, spinel Li4Ti5O12 which is well known as a ＂zero-strain＂ anode material for lithium storage, has been introduced for sodium-ion battery. The Li4Ti5O12 shows an average Na storage voltage of about 1.0 V and a reversible capacity of about 145 mAh/g, thereby making it a promising anode for sodiumion battery. Ex-situ X-ray diffraction （XRD） is used to investigate the structure change in the Na insertion/deinsertion process. Based on this, a possible Na storage mechanism is proposed.展开更多
The effects of tungsten W doping and coating on the electrochemical performance of LiCoO2 cathode are compara- tively studied in this work. The amount of modification component is as low as 0.1 wt% and 0.3 wt% respect...The effects of tungsten W doping and coating on the electrochemical performance of LiCoO2 cathode are compara- tively studied in this work. The amount of modification component is as low as 0.1 wt% and 0.3 wt% respectively. After 100 cycles between 3.0 V-4.6 V, 0.1 wt% W doping provides an optimized capacity retention of 72.3%. However, W coating deteriorates battery performance with capacity retention of 47.8%, even lower than bare LiCoO2 of 55.7%. These different electrochemical performances can be attributed to the surface aggregation of W between doping and coating methods. W substitution is proved to be a promising method to develop high voltage cathodes. Practical performance relies on detailed synthesis method.展开更多
The rechargeable Li-CO2 battery has attracted much attention for energy storage because of the high energy density and efficient utilization of greenhouse gas. However, it＇s still suffered by low safety issue of liqu...The rechargeable Li-CO2 battery has attracted much attention for energy storage because of the high energy density and efficient utilization of greenhouse gas. However, it＇s still suffered by low safety issue of liquid electrolyte. Herein, a composite cathode consisting of CNTs and polymer electrolytes was fabricated by the insitu polymerization process for the polymer electrolyte-based solid-state Li-CO2 batteries. With the good dispersion of CNTs and polymer electrolyte, the composite cathode is covered by film-like discharge products Li2CO3.Furthermore, the Li-CO2 battery shows high reversible capacity （- 11,000 mAh·g^-1）, excellent cycle stability （1000 mAb·g^-1 for 100 cycles） under low charge potential （〈 4.5 V）, and outstanding rate performances at room temperature, which are much better than those of liquid electrolyte-based battery. Therefore, the polymer electrolyte-based Li-CO2 battery prepared by this strategy can be a promising candidate to meet the demands of high safety and high-performance energy storage devices.展开更多
Electrocatalysts for oxygen reduction reactions(ORR)and oxygen evolution reactions(OER)are highly crucial and challenging toward the energy storage and conversion technologies such as fuel cells,metal-air batteries an...Electrocatalysts for oxygen reduction reactions(ORR)and oxygen evolution reactions(OER)are highly crucial and challenging toward the energy storage and conversion technologies such as fuel cells,metal-air batteries and water electrolysis.To replace noble-metal based catalysts and boost catalytic performance of carbon-based materials,we initially develop the nickel,phospho rus,sulfur and nitrogen co-modified mesoporous carbon(NiPS_(3)@NMC)as a bifunctional oxygen electrocatalyst.The perfo rmance for ORR(half-wave potential at 0.90 V)and OER(10 mA cm^(-2)at 1.48 V)surpasses those of Pt/C coupled with IrO_(2)catalysts and most of the non-precious metal based bifunctional electrocatalysts reported in related literature.Moreover,the electrochemical durability is also confirmed by accelerated durability tests(ADTs)and long-term chronoamperometry(CA)tests.We demonstrated that the interfacial effect between NiPS_(3)quantum sheets(QS s)and NMC substrates by thermal activation contributed to the enhanced oxygen electrode bifunctionality with more active sites,due to the electrons-donating from nickel,phosphorus and sulfur elements and relatively enriched pyridinic type N.Such excellent overall performance highlights the potential application of NiPS3 QSs and NMC composites as the materials on energy conversion and storage.展开更多
Despite of suitable band structures for harvesting solar light and driving water redox reactions,polymeric carbon nitride(PCN)has suffered from poor charge transfer ability and sluggish surface reaction kinetics,which...Despite of suitable band structures for harvesting solar light and driving water redox reactions,polymeric carbon nitride(PCN)has suffered from poor charge transfer ability and sluggish surface reaction kinetics,which limit its photocatalytic activity for water splitting.Herein,atomically dispersed Zn-coordinated three-dimensional(3D)sponge-like PCN(Zn-PCN)is synthesized through a novel intermediate coordination strategy.Advanced characterizations and theoretical calculations well evidence that Zn single atoms are coordinated and stabilized on PCN in the form of Zn-N_(6) configura-tion featured with an electron-deficient state.Such an electronic configuration has been demonstrated contributive to promoted electron excitation,accelerated charge separation and transfer as well as reduced water redox barriers.Further benefited from the abundant surface active sites derived from the 3D porous structure,Zn-PCN realizes visible-light photocatalysis for overall water splitting with H_(2) and O_(2) simultaneously evolved at a stoichiometric ratio of 2:1.This work brings new insights into the design of novel single-atom photocatalysts by deepening the understanding of electronic configurations and reactive sites favorable to excellent photocatalysis for water splitting and related solar energy conversion reactions.展开更多
Sophora leaves from several areas in Beijing are analysed by femtosecond laser-induced breakdown spectroscopy （femto-LIBS）. Although the used spectral detection system is not time-resolved, the spectral lines of tra...Sophora leaves from several areas in Beijing are analysed by femtosecond laser-induced breakdown spectroscopy （femto-LIBS）. Although the used spectral detection system is not time-resolved, the spectral lines of trace mineral elements are detected and analysed. It is proven that the femto-LIBS can be an efficient method to detect mineral trace elements contained in tree leaves which is a biomonitor for atmospheric pollution assessment or botanic studies. An interesting case of correlation between trace elements detected in tree leaves and the pollution of the concerned area is presented, for the first time to our knowledge.展开更多
基金supported by the National Key Research and Development Program of China(Grant No.2021YFA1400200)the National Natural Science Foundation of China(Grant Nos.12025407,92250303,and 11934003)+3 种基金Chinese Academy of Sciences(Grant Nos.YSBR047 and XDB330301)financial support from the National Science Fund for Distinguished Young Scholars(Grant No.12304096)China Postdoctoral Science Foundation(Grant No.2022TQ0362)Special Research Assistant of Chinese Academy of Sciences Foundation。
文摘Our understanding of how photons couple to different degrees of freedom in solids forms the bedrock of ultrafast physics and materials sciences.In this review,the emergent ultrafast dynamics in condensed matter at the attosecond timescale have been intensively discussed.In particular,the focus is put on recent developments of attosecond dynamics of charge,exciton,and magnetism.New concepts and indispensable role of interactions among multiple degrees of freedom in solids are highlighted.Applications of attosecond electronic metrology and future prospects toward attosecond dynamics in condensed matter are further discussed.These pioneering studies promise future development of advanced attosecond science and technology such as attosecond lasers,laser medical engineering,and ultrafast electronic devices.
基金supported by the Science Center of the National Natural Science Foundation of China(Grant No.12188101)the National Natural Science Foundation of China(Grant Nos.12274436 and 11921004)+1 种基金the National Key R&D Program of China(Grant Nos.2023YFA1607400 and 2022YFA1403800)support from the New Cornerstone Science Foundation through the XPLORER PRIZE。
文摘Modern materials science generates vast and diverse datasets from both experiments and computations,yet these multi-source,heterogeneous data often remain disconnected in isolated“silos”.Here,we introduce MaterialsGalaxy,a comprehensive platform that deeply fuses experimental and theoretical data in condensed matter physics.Its core innovation is a structure similarity-driven data fusion mechanism that quantitatively links cross-modal records—spanning diffraction,crystal growth,computations,and literature—based on their underlying atomic structures.The platform integrates artificial intelligence(AI)tools,including large language models(LLMs)for knowledge extraction,generative models for crystal structure prediction,and machine learning property predictors,to enhance data interpretation and accelerate materials discovery.We demonstrate that MaterialsGalaxy effectively integrates these disparate data sources,uncovering hidden correlations and guiding the design of novel materials.By bridging the long-standing gap between experiment and theory,MaterialsGalaxy provides a new paradigm for data-driven materials research and accelerates the discovery of advanced materials.
基金Project supported in part by the Equipment Development Project for Scientific Research of the Chinese Academy of Sciences(Grant No.YJKYYQ20190049)the Innovation Program for Quantum Science and Technology(Grant No.2021ZD0301800)the National Key R&D Program of China(Grant No.2022YFA1603904)。
文摘The haloscope based on the TM_(010)mode cavity is a well-established technique for detecting QCD axions.However,the method has limitations in detecting high-mass axion due to significant volume loss in the high-frequency cavity.Utilizing a higher-order mode cavity can effectively reduce the volume loss of the high-frequency cavity.The rotatable dielectric pieces as a tuning mechanism can compensate for the degradation of the form factor of the higher-order mode.Nevertheless,the introduction of dielectric causes additional volume loss.To address these issues,this paper proposes a novel design scheme by adding a central metal rod to the higher-order mode cavity tuned by dielectrics,which improves the performance of the haloscope due to the increased effective volume of the cavity detector.The superiority of the novel design is demonstrated by comparing its simulated performance with previous designs.Moreover,the feasibility of the scheme is verified by the full-wave simulation results of the mechanical design model.
基金supported by the National Key R&D Program of China(No.2022YFB2404400)the National Natural Science Foundation of China(Nos.U23A20577,52372168,92263206 and 21975006)+1 种基金the“The Youth Beijing Scholars program”(No.PXM2021_014204_000023)the Beijing Natural Science Foundation(Nos.2222001 and KM202110005009).
文摘The cobalt-free Mn-based Li-rich layered oxide material has the advantages of low cost,high energy density,and good performance at low temperatures,and is the promising choice for energy storage batteries.However,the long-cycling stability of batteries needs to be improved.Herein,the Mn-based Li-rich cathode materials with small amounts of Li2 MnO3 crystal domains and gradient doping of Al and Ti elements from the surface to the bulk have been developed to improve the structure and interface stability.Then the batteries with a high energy density of 600 Wh kg^(-1),excellent capacity retention of 99.7%with low voltage decay of 0.03 mV cycle^(-1) after 800 cycles,and good rates performances can be achieved.Therefore,the structure and cycling stability of low voltage Mn-based Li-rich cathode materials can be significantly improved by the bulk structure design and interface regulation,and this work has paved the way for developing low-cost and high-energy Mn-based energy storage batteries with long lifetime.
基金supported by the National Key Research and Development Program of China(Grant No.2022YFB2502200)the National Natural Science Foundation of China(NSFC nos.52172257 and 22409211)+2 种基金the China Postdoctoral Science Foundation(No.2023M743739)the Postdoctoral Fellowship Program of CPSF(No.GZC20232939)CAS Youth Interdisciplinary Team。
文摘Silicon(Si)is a promising anode material for rechargeable batteries due to its high theoretical capacity and abundance,but its practical application is hindered by the continuous growth of porous solid-electrolyte interphase(SEI),leading to capacity fade.Herein,a LiF-Pie structured SEI is proposed,with LiF nanodomains encapsulated in the inner layer of the organic cross-linking silane matrix.A series of advanced techniques such as cryogenic electron microscopy,time-of-flight secondary ion mass spectrometry,and matrix-assisted laser desorption/ionization time-of-flight mass spectrometry have provided detailed insights into the formation mechanism,nanostructure,and chemical composition of the interface.With such SEI,the capacity retention of LiCoO_(2)||Si is significantly improved from 49.6%to 88.9%after 300 cycles at 100 mA g^(-1).These findings provide a desirable interfacial design principle with enhanced(electro)chemical and mechanical stability,which are crucial for sustaining Si anode functionality,thereby significantly advancing the reliability and practical application of Si-based anodes.
基金supported by the National Key R&D Program of China(Grant Nos.2024YFA1408400 and 2021YFA1400401)the National Natural Science Foundation of China(Grant Nos.U22A6005 and 52271238)+2 种基金the China Postdoctoral Science Foundation(Grant No.2025M770186)the Center for Materials Genome,and the Synergetic Extreme Condition User Facility(SECUF)supported by the AI-driven experiments,simulations and model training on the robotic AI-Scientist platform from Chinese Academy of Sciences and the Research Funds for the Central Universities(Grant No.N25ZLE007).
文摘Low-dimensional physics provides profound insights into strongly correlated interactions,leading to enhancedquantum effects and the emergence of exotic quantum states.The Ln_(3)ScBi_(5)family stands out as a chemicallyversatile kagome platform with mixed low-dimensional structural framework and tunable physical properties.Ourresearch initiates with a comprehensive evaluation of the currently known Ln_(3)ScBi_(5)(Ln=La-Nd,Sm)materials,providing a robust methodology for assessing their stability frontiers within this system.Focusing on Pr_(3)ScBi_(5),we investigate the influence of the zigzag chains of quasi-one-dimensional(Q1D)motifs and the distorted kagomelayers of quasi-two-dimensional(Q2D)networks in the mixed-dimensional structure on the intricate magneticground states and unique spin fluctuations.Our study reveals that the noncollinear antiferromagnetic(AFM)moments of Pr^(3+)ions are confined within the Q2D kagome planes,displaying minimal in-plane anisotropy.Incontrast,a strong AFM coupling is observed within the Q1D zigzag chains,significantly constraining spin motion.Notably,magnetic frustration is partially a consequence of coupling to conduction electrons via Ruderman-Kittel-Kasuya-Yosida interaction,highlighting a promising framework for future investigations into mixed-dimensional frustration in Ln_(3)ScBi_(5) systems.
基金supported by the High-level Talent Research Start-up Project Funding of Henan Academy of Sciences(Project No.241827012)the National Natural Science Foundation of China(Grant Nos.U22A6005 and 62271450)+1 种基金the National Key Research and Development Program of China(Grant Nos.2021YFA1301502,2024YFA1408701,and 2024YFA1408403)the Synergetic Extreme Condition User Facility(SECUF,https://cstr.cn/31123.02.SECUF)。
文摘The precise control of wrinkles and strain gradients in nanofilm is of significant interest due to their profound influence on electronic band structures and spin states.Here,we employ ultrafast electron diffraction(UED)to study the picosecond-scale dynamics of laser-induced bending in 2H-MoTe2 thin films.
基金supported by the Science Center of the National Natural Science Foundation of China(Grant No.12188101)the National Key R&D Program of China(Grant Nos.2023YFA1607400 and 2022YFA1403800)+2 种基金the National Natural Science Foundation of China(Grant Nos.12274436,11925408,and 11921004)the New Cornerstone Science Foundation through the XPLORER PRIZEperformed on the robotic AI-Scientist platform of the Chinese Academy of Science.
文摘Density-functional-theory(DFT)simulations with the Vienna Ab initio Simulation Package(VASP)are indispensable in computational materials science but often require extensive manual setup,monitoring,and postprocessing.Here,we introduce VASPilot,an open-source platform that fully automates VASP workflows via a multi-agent architecture built on the CrewAI framework and a standardized model context protocol(MCP).VASPilot’s agent suite handles every stage of a VASP study from retrieving crystal structures and generating input files to submitting Slurm jobs,parsing error messages,and dynamically adjusting parameters for seamless restarts.A lightweight Quart-based web interface provides intuitive task submission,real-time progress tracking,and drill-down access to execution logs,structure visualizations,and plots.We validated VASPilot on both routine and advanced benchmarks:automated band-structure and density-of-states calculations(including on-the-fly symmetry corrections),plane-wave cutoff convergence tests,lattice-constant optimizations with various van der Waals corrections,and cross-material band-gap comparisons for transition-metal dichalcogenides.In all cases,VASPilot completed the missions reliably and without manual intervention.Moreover,its modular design allows easy extension to other DFT codes simply by deploying the appropriate MCP server.By offloading technical overhead,VASPilot enables researchers to focus on scientific discovery and accelerates high-throughput computational materials research.
文摘Metal superhydride compounds(MSHCs)have attracted much attention in the fields of high-pressure physics due to the superconductivity properties deriving from the metallic-hydrogen-like characteristics and relatively mild synthesis conditions.However,their energetic performance and related potential applications are still open issues till now.In this study,CaH_(6)and NbH_(3),which exhibit evidently differences in their geometric and electronic structures,were chosen as examples of MSHCs to investigate their energetic performance.The structure,bonding features and energetic performance of CaH_(6)and NbH_(3)were predicted based on first-principles calculations.Our results reveal that high-pressure MSHCs always exhibit high energy densities.The range of theoretical energy density of CaH_(6)was predicted as 2.3-5.3 times of TNT,while the value for NbH_(3)was predicted as 1.2 times of TNT.Our study further uncover that CaH_(6)has outstanding energetic properties,which are ascribed to the three-dimensional(3D)aromatic H sublattice and the strong covalent bonding between the H atoms.Moreover,the detonation process and products of rapid energy-release stage of CaH_(6)were simulated via AIMD method,based on which its superior combustion performance was predicted and its specific impulse was calculated as 490.66 s.This study not only enhances the chemical understanding of MSHCs,but also extends the paradigm of traditional energetic materials and provides a new route to design novel high energy density materials.
基金supported by the National Key Research and Development Program of China (MOST)(Grant No.2022YFA1402800)the Chinese Academy of Sciences (CAS) Presidents International Fellowship Initiative (PIFI)(Grant No.2025PG0006)+3 种基金the National Natural Science Foundation of China (NSFC)(Grant Nos.51831012,12274437,and 52161160334)the CAS Project for Young Scientists in Basic Research (Grant No.YSBR-084)the CAS Youth Interdisciplinary Teamthe China Postdoctoral Science Foundation (Grant No.2025M773402)。
文摘Based on the Smit-Suhl formula,we propose a universal approach for solving the magnon-magnon coupling problem in bilayer coupled systems(e.g.,antiferromagnets).This method requires only the energy expression,enabling the automatic derivation of analytical expressions for the eigenmatrix elements via symbolic computation,eliminating the need for tedious manual calculations.Using this approach,we investigate the impact of magnetic hysteresis on magnon-magnon coupling in a system with interlayer Dzyaloshinskii-Moriya interaction(DMI).The magnetic hysteresis leads to an asymmetric magnetic field dependence of the resonance frequency and alters the number of degeneracy points between the pure optical and acoustic modes.Moreover,it can result in the coupling strength at the gap of the f–H phase diagram being nearly vanishing,contrary to the conventionally expected maximum.These results deepen the understanding of the effect of interlayer DMI on magnon–magnon coupling and the proposed universal method significantly streamlines the solving process of magnon–magnon coupling problems.
基金supported by the National Natural Science Foundation of China (Grant Nos.T2325027,12274448,T2350007,12404239,12174041,12325405,12090054,and T2221001)the National Key R&D Program of China (Grant No.2022YFF0503504)。
文摘The intrinsic pressure framework,which treats self-propelling force as an external force,provides a convenient and consistent description of mechanical equilibrium in active matter.However,direct experimental evidence is still lacking.To validate this framework,here we employ a programmable robotic platform,where a single light-controlled wheeled robot travels in an activity landscape.Our experiments quantitatively demonstrate that the intrinsic pressure difference across the activity interface is balanced by the emerged polarization force.This result unambiguously confirms the theoretical predictions,thus validating the intrinsic pressure framework and laying the experimental foundation for the intrinsic pressure-based mechanical description of dry active matter.
基金supported by the National Key Research and Development Program of Chinathe National Natural Science Foundation of China (Grant Nos.2024YFA1408000,12474097,and2023YFA1406001)+2 种基金the Guangdong Provincial Quantum Science Strategic Initiative (Grant No.GDZX2201001)the Center for Computational Science and Engineering at Southern University of Science and Technology,the Major Science and Technology Infrastructure Project of Material Genome Big-science Facilities Platform supported by Municipal Development and Reform Commission of Shenzhen(for J.L.Z.and Y.L.)the Chinese funding sources applied via HPSTAR。
文摘The magnetic properties and Kondo effect in Ce3TiBi5 with a quasi-one-dimensional structure were investigated using in situ high-pressure resistivity measurements up to 48 GPa.At ambient pressure,Ce_(3)TiBi_(5) undergoes an antiferromagnetic(AFM)transition at T_(N)∼5 K.Under high pressures within 8.9 GPa,we find that Kondo scattering contributes differently to the high-temperature resistance,R(T),depending on the applied current direction,demonstrating a significantly anisotropic Kondo effect.The complete P–T phase diagram has been constructed,in which the pressure dependence of T_(N) exhibits a dome-like shape.The AFM order remains robust under pressure,even when the coherence temperature T^(*) far exceeds 300 K.We attribute the observed anisotropic Kondo effect and the robust AFM to the underlying anisotropy in electronic hybridization under high pressure.
基金funding support from General Research Fund[Project No.14300525]from the Research Grants Council(RGC)of Hong Kong SAR,Chinafunding support from Natural Science Foundation of China(NSFC)Young Scientists Fund(Project No.22305203)+2 种基金NSFC Projects Nos.22309123,22422303,22303011,22033002,92261112 and U21A20328support from the Hong Kong Branch of National Precious Metals Material Engineering Research Center(NPMM)at City University of Hong Kongsupport from Young Collaborative Research Grant[Project No.C1003-23Y]support from RGC of Hong Kong SAR,China.
文摘Electrocatalytic nitric oxide(NO)reduction reaction(NORR)is a promising and sustainable process that can simultaneously realize green ammonia(NH3)synthesis and hazardous NO removal.However,current NORR performances are far from practical needs due to the lack of efficient electrocatalysts.Engineering the lattice of metal-based nanomaterials via phase control has emerged as an effective strategy to modulate their intrinsic electrocatalytic properties.Herein,we realize boron(B)-insertion-induced phase regulation of rhodium(Rh)nanocrystals to obtain amorphous Rh_(4)B nanoparticles(NPs)and hexagonal close-packed(hcp)RhB NPs through a facile wet-chemical method.A high Faradaic efficiency(92.1±1.2%)and NH_(3) yield rate(629.5±11.0μmol h^(−1) cm^(−2))are achieved over hcp RhB NPs,far superior to those of most reported NORR nanocatalysts.In situ spectro-electrochemical analysis and density functional theory simulations reveal that the excellent electrocatalytic performances of hcp RhB NPs are attributed to the upshift of d-band center,enhanced NO adsorption/activation profile,and greatly reduced energy barrier of the rate-determining step.A demonstrative Zn-NO battery is assembled using hcp RhB NPs as the cathode and delivers a peak power density of 4.33 mW cm−2,realizing simultaneous NO removal,NH3 synthesis,and electricity output.
基金supported by the National Natural Science Foundation of China(Grant Nos.51222210 and 11234013)the One Hundred Talent Project of the Chinese Academy of Sciences
文摘Layered oxides of P2-type Nao.68Cuo.34Mno.6602, P2-type Nao.68Cuo.34Mno.50Tio.1602, and O＇3-type NaCuo.67Sbo.3302 were synthesized and evaluated as cathode materials for room-temperature sodium-ion batteries. The first two materials can deliver a capacity of around 70 mAh/g. The Cu2＋ is oxidized to Cu3＋ during charging, and the Cu3＋ goes back to Cu2＋ upon discharging. This is the first demonstration of the highly reversible change of the redox couple of Cu2＋/Cu3＋ with high storage potential in secondary batteries.
基金supported by the National High Technology Research and Development Program of China (Grant No.2009AA033101)the National Basic Research Program of China (Grant No.2010CB833102)+2 种基金the National Natural Science Foundation of China (Grant No.50972164)the Chinese Academy of Sciences Project (Grant No.KJCX2-YW-W26)the Hundred-Talent Project of the Chinese Academy of Sciences
文摘This is the first time that a novel anode material, spinel Li4Ti5O12 which is well known as a ＂zero-strain＂ anode material for lithium storage, has been introduced for sodium-ion battery. The Li4Ti5O12 shows an average Na storage voltage of about 1.0 V and a reversible capacity of about 145 mAh/g, thereby making it a promising anode for sodiumion battery. Ex-situ X-ray diffraction （XRD） is used to investigate the structure change in the Na insertion/deinsertion process. Based on this, a possible Na storage mechanism is proposed.
基金Project supported by the National Key Rerearch and Development Program of China(Grant No.2017YFB0102004)the National Natural Science Foundation of China(Grant No.51502334)+1 种基金the Fund from Beijing Municipal Science&Technology Commission,China(Grant No.D171100005517001)the Thousand Talent Program for Outstanding Young Scientists,China
文摘The effects of tungsten W doping and coating on the electrochemical performance of LiCoO2 cathode are compara- tively studied in this work. The amount of modification component is as low as 0.1 wt% and 0.3 wt% respectively. After 100 cycles between 3.0 V-4.6 V, 0.1 wt% W doping provides an optimized capacity retention of 72.3%. However, W coating deteriorates battery performance with capacity retention of 47.8%, even lower than bare LiCoO2 of 55.7%. These different electrochemical performances can be attributed to the surface aggregation of W between doping and coating methods. W substitution is proved to be a promising method to develop high voltage cathodes. Practical performance relies on detailed synthesis method.
基金financially supported by the National Natural Science Foundation of China(Nos.51622202,U1507107,21503009 and 21603009)Beijing Natural Science Foundation(B)(No.KZ201610005003)+1 种基金Guangdong Science and Technology Project(No.2016B010114001)the Funding Projects for ‘‘Thousand Youth Talents Plan’’
文摘The rechargeable Li-CO2 battery has attracted much attention for energy storage because of the high energy density and efficient utilization of greenhouse gas. However, it＇s still suffered by low safety issue of liquid electrolyte. Herein, a composite cathode consisting of CNTs and polymer electrolytes was fabricated by the insitu polymerization process for the polymer electrolyte-based solid-state Li-CO2 batteries. With the good dispersion of CNTs and polymer electrolyte, the composite cathode is covered by film-like discharge products Li2CO3.Furthermore, the Li-CO2 battery shows high reversible capacity （- 11,000 mAh·g^-1）, excellent cycle stability （1000 mAb·g^-1 for 100 cycles） under low charge potential （〈 4.5 V）, and outstanding rate performances at room temperature, which are much better than those of liquid electrolyte-based battery. Therefore, the polymer electrolyte-based Li-CO2 battery prepared by this strategy can be a promising candidate to meet the demands of high safety and high-performance energy storage devices.
基金supported financially by the National Natural Science Foundation of China(Nos.51902027,61674019,51976143,61874014,61874013 and 61974011)the National Basic Research of China(No.2015CB932500)+1 种基金the Fundamental Research Funds for the Central Universities(No.2019RC20)the Fund of State Key Laboratory of Information Photonics and Optical Communications(Beijing University of Posts and Telecommunications,P.R.China)。
文摘Electrocatalysts for oxygen reduction reactions(ORR)and oxygen evolution reactions(OER)are highly crucial and challenging toward the energy storage and conversion technologies such as fuel cells,metal-air batteries and water electrolysis.To replace noble-metal based catalysts and boost catalytic performance of carbon-based materials,we initially develop the nickel,phospho rus,sulfur and nitrogen co-modified mesoporous carbon(NiPS_(3)@NMC)as a bifunctional oxygen electrocatalyst.The perfo rmance for ORR(half-wave potential at 0.90 V)and OER(10 mA cm^(-2)at 1.48 V)surpasses those of Pt/C coupled with IrO_(2)catalysts and most of the non-precious metal based bifunctional electrocatalysts reported in related literature.Moreover,the electrochemical durability is also confirmed by accelerated durability tests(ADTs)and long-term chronoamperometry(CA)tests.We demonstrated that the interfacial effect between NiPS_(3)quantum sheets(QS s)and NMC substrates by thermal activation contributed to the enhanced oxygen electrode bifunctionality with more active sites,due to the electrons-donating from nickel,phosphorus and sulfur elements and relatively enriched pyridinic type N.Such excellent overall performance highlights the potential application of NiPS3 QSs and NMC composites as the materials on energy conversion and storage.
基金This work was supported by the National Key Research and Development Program of China(2018YFB1502003)the National Natural Science Foundation of China(52225606,21875183,52172248)+2 种基金the“Fundamental Research Funds for the Central Universities”the Natural Science Basic Research Program of Shaanxi Province(2019JCW-10)“The Youth Innovation Team of Shaanxi Universities”.
文摘Despite of suitable band structures for harvesting solar light and driving water redox reactions,polymeric carbon nitride(PCN)has suffered from poor charge transfer ability and sluggish surface reaction kinetics,which limit its photocatalytic activity for water splitting.Herein,atomically dispersed Zn-coordinated three-dimensional(3D)sponge-like PCN(Zn-PCN)is synthesized through a novel intermediate coordination strategy.Advanced characterizations and theoretical calculations well evidence that Zn single atoms are coordinated and stabilized on PCN in the form of Zn-N_(6) configura-tion featured with an electron-deficient state.Such an electronic configuration has been demonstrated contributive to promoted electron excitation,accelerated charge separation and transfer as well as reduced water redox barriers.Further benefited from the abundant surface active sites derived from the 3D porous structure,Zn-PCN realizes visible-light photocatalysis for overall water splitting with H_(2) and O_(2) simultaneously evolved at a stoichiometric ratio of 2:1.This work brings new insights into the design of novel single-atom photocatalysts by deepening the understanding of electronic configurations and reactive sites favorable to excellent photocatalysis for water splitting and related solar energy conversion reactions.
基金Supported by the National Natural Science Foundation of China under Grant Nos 10634020, 10390161, 60621063, and 60478047, the National Basic Research Programme of China Grant No 2007CB815101, the National Hi-Tech ICF Project, and the Internship Scholarship from French Rahone-Alps Region.
文摘Sophora leaves from several areas in Beijing are analysed by femtosecond laser-induced breakdown spectroscopy （femto-LIBS）. Although the used spectral detection system is not time-resolved, the spectral lines of trace mineral elements are detected and analysed. It is proven that the femto-LIBS can be an efficient method to detect mineral trace elements contained in tree leaves which is a biomonitor for atmospheric pollution assessment or botanic studies. An interesting case of correlation between trace elements detected in tree leaves and the pollution of the concerned area is presented, for the first time to our knowledge.
