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Encoding innumerable charge density waves of FeGe into polymorphs of LiFe_(6)Ge_(6)

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Science China(Physics,Mechanics & Astronomy) 2024年第9期67卷 126-132页

作者： Yilin wang School of Emerging Technology University of Science and Technology of ChinaHefei 230026China Hefei National Laboratory University of Science and Technology of ChinaHefei 230088China New Cornerstone Science Laboratory University of Science and Technology of ChinaHefei 230026China

Kagome metals exhibit rich quantum states by the intertwining of lattice,charge,orbital and spin degrees of ***,a novel charge density wave(CDW)ground state was discovered in kagome magnet FeGe and was revealed to be driven by lowering magnetic energy via large ***,based on DFTcalculations,we show that such mechanism will yield infinitely many metastable CDWs in FeGe due to different ways to arrange the Ge1-dimerization in enlarged ***,utilizing these metastable CDWs,innumerable polymorphs of kagome magnet LiFe_(6)Ge_(6) can be stabilized by filling Li atoms in the voids right above/below the dimerized Ge1-sites in the CDW *** polymorphs are very stable due to the presence of magnetic-energy-saving mechanism,in sharp contrast to the non-magnetic“166”kagome *** this way,a one-to-one mapping of the metastable CDWs of FeGe to stable polymorphs of LiFe_(6)Ge_(6) is *** one hand,the fingerprints of these metastable CDWs,i.e.,the induced in-plane atomic distortions and band gaps,are encoded into the corresponding stable polymorphs of LiFe_(6)Ge_(6),such that further study of their properties becomes *** the other hand,such innumerable polymorphs of LiFe_(6)Ge_(6) offer great degrees of freedom to explore the rich physics of magnetic kagome *** thus reveal a novel connection between the unusually abundant CDWs and structural polymorphism in magnetic kagome materials,and establish a new route to obtain structural polymorphism on top of CDW states.

关键词： kagome magnet unconventional charge density wave structural polymorphism magnetic energy saving

A synergetic strategy of NIR-Ⅱ squaraine dyes with ultrahigh photothermal conversion efficiency for photothermal therapy

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Science China Chemistry 2024年第2期67卷 612-621页

作者： Yigang wang Guomin Xia Junhui wang Mingda wang Weihan Guo Manman Tan Leilei Si Yang Yang Hua wang Hongming wang Institute for Advanced Study and School of Chemistry and Chemical Engineering Nanchang UniversityNanchang330031China State Key Laboratory of Molecular Reaction Dynamics and Dynamics Research Center for Energy and Environmental Materials Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian116023China The Second Affiliated Hospital of Nanchang University Nanchang330031China

Recent research on photothermal therapy(PTT) has sparked significant interest in the development of new organic photothermal agents(PTAs),ranging from single-molecule to aggregated ***,controlling aggregation pathways for PTAs with ultrahigh photothermal conversion efficiency(PCE) remains a major ***,a two-pronged approach utilizing “Haggregation” and “intramolecular motion” was employed to enhance the PCE of an acceptor-substituted squaraine dye(NSQs).The C2vmolecular symmetry of the NSQs,which possess a ground state dipole moment(μg),promotes H-dimeric aggregates through dipole-dipole *** triphenylethylene or diphenylamine groups were added to this H-dimeric *** was done to enhance intramolecular motions for heat generation and also to extend conjugation,which redshifted the optical absorption and balanced the blue-shift induced by *** this technique,an organic PTA with NIR-II absorption was developed,and its nanoparticle achieved a remarkable PCE of 86.3% under 1,064 nm laser *** transient absorption spectroscopy and quantum mechanical calculations demonstrated the accelerated internal conversion process in NIR-II PTAs for rapid heat *** NSQs nanoparticles exhibit superior photothermal therapeutic properties for in vivo photoacoustic imaging-guided PTT,demonstrating the potential of bottom-up design to enable synergistic engineering strategies towards efficient phototheranostic agents.

关键词： squaraine dyes second near-infrared window H-aggregation intramolecular motion photothermal therapy

Surface Deposition of Ni(OH)_(2) and Lattice Distortion Induce the Electrochromic Performance Decay of NiO Films in Alkaline Electrolyte

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Energy & Environmental Materials 2024年第3期7卷 257-267页

作者： Kejun Xu Liuying wang Chaoqun Ge Long wang Bin wang Zhuo wang Chuanwei Zhang Gu Liu Xi'an Research Institute of High Technology Xi'an 710025China School of Material Science and Engineering Zhengzhou UniversityZhengzhou 450001China School of Mechanical Engineering Xi'an University of Science and TechnologyXi'an 710054China

NiO,an anodic electrochromic material,has applications in energy-saving windows,intelligent displays,and military ***,its electrochromic mechanism and reasons for its performance degradation in alkaline aqueous electrolytes are complex and poorly understood,making it challenging to improve NiO thin *** studied the phases and electrochemical characteristics of NiO films in different states(initial,colored,bleached and after 8000 cycles)and identified three main reasons for performance ***,Ni(OH)_(2)is generated during electrochromic cycling and deposited on the NiO film surface,gradually yielding a NiO@Ni(OH)_(2)core-shell structure,isolating the internal NiO film from the electrolyte,and preventing ion ***,the core-shell structure causes the mode of electrical conduction to change from first-to second-order conduction,reducing the efficiency of ion transfer to the surface Ni(OH)_(2)***,Ni(OH)_(2)and NiOOH,which have similar crystal structures but different b-axis lattice parameters,are formed during electrochromic cycling,and large volume changes in the unit cell reduce the structural stability of the thin ***,we clarified the mechanism of electrochromic performance degradation of NiO films in alkaline aqueous electrolytes and provide a route to activation of NiO films,which will promote the development of electrochromic technology.

关键词： alkaline electrolyte electrochromism NiO film performance attenuation mechanism

Assessing the dynamics of O2 desorption from cobalt phthalocyanine by in situ electrochemical scanning tunneling microscopy

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Journal of Energy Chemistry 2024年第11期98卷 144-148页

作者： Yu-Qi wang Yue Feng Xiang wang Dong wang CAS Key Laboratory of Molecular Nanostructure and Nanotechnology CAS Research/Education Center for Excellence in Molecular Sciences Beijing National Laboratory for Molecular Science (BNLMS) Institute of Chemistry Chinese Academy of Sciences University of Chinese Academy of Sciences

We report here the in situ electrochemical scanning tunneling microscopy（ECSTM） study of cobalt phthalocyanine（CoPc）-catalyzed O2evolution reaction（OER） and the dynamics of *** self-assembled CoPc monolayer is fabricated on Au（111） substrate and resolved by ECSTM in 0.1 M KOH *** OH-adsorption on CoPc prior to OER is observed in ECSTM *** OER,the generated O2adsorbed on Co Pc is observed in the CoPc *** step experiment is employed to monitor the desorption of OER-generated O2from CoPc,which results in the decreasing surface coverage of CoPc-O2with *** rate constant of O2desorption is evaluated through data *** insights into the dynamics of Co-O2dissociation at the molecular level via in situ imaging help understand the role of Co-O2in oxygen reduction reaction（ORR） and OER.

关键词： Cobalt phthalocyanine Electrochemical scanning tunneling microscopy Oxygen evolution reaction

Time-sensitive prediction of NO_(2) concentration in China using an ensemble machine learning model from multi-source data

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Journal of Environmental Sciences 2024年第3期137卷 30-40页

作者： Chenliang Tao Man Jia Guoqiang wang Yuqiang Zhang Qingzhu Zhang Xianfeng wang Qiao wang Wenxing wang Big Data Research Center for Ecology and Environment Environment Research InstituteShandong UniversityQingdao 266237China Shandong Provincial Eco-environment Monitoring Center Jinan 250101China

Nitrogen dioxide(NO_(2))poses a critical potential risk to environmental quality and public health.A reliable machine learning(ML)forecasting framework will be useful to provide valuable information to support government *** on the data from1609 air quality monitors across China from 2014-2020,this study designed an ensemble ML model by integrating multiple types of spatial-temporal variables and three sub-models for time-sensitive prediction over a wide *** ensemble ML model incorporates a residual connection to the gated recurrent unit(GRU)network and adopts the advantage of Transformer,extreme gradient boosting(XGBoost)and GRU with residual connection network,resulting in a 4.1%±1.0%lower root mean square error over XGBoost for the test *** ensemble model shows great prediction performance,with coefficient of determination of 0.91,0.86,and 0.77 for 1-hr,3-hr,and 24-hr averages for the test results,*** particular,this model has achieved excellent performance with low spatial uncertainty in Central,East,and North China,the major site-dense *** the interpretability analysis based on the Shapley value for different temporal resolutions,we found that the contribution of atmospheric chemical processes is more important for hourly predictions compared with the daily scale predictions,while the impact of meteorological conditions would be ever-prominent for the *** with existing models for different spatiotemporal scales,the present model can be implemented at any air quality monitoring station across China to facilitate achieving rapid and dependable forecast of NO_(2),which will help developing effective control policies.

关键词： Air quality prediction Deep learning Ensemble method Nitrogen dioxide Spatiotemporal covariates

Scale-space effect and scale hybridization in image intelligent recognition of geological discontinuities on rock slopes

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第4期16卷 1315-1336页

作者： Mingyang wang Enzhi wang Xiaoli Liu Congcong wang State Key Laboratory of Hydro-science and Engineering Tsinghua UniversityBeijing100084China

Geological discontinuity(GD)plays a pivotal role in determining the catastrophic mechanical failure of jointed rock *** and efficient acquisition of GD networks is essential for characterizing and understanding the progressive damage mechanisms of slopes based on monitoring image *** by recent advances in computer vision,deep learning(DL)models have been widely utilized for image-based fracture *** multi-scale characteristics,image resolution and annotation quality of images will cause a scale-space effect(SSE)that makes features indistinguishable from noise,directly affecting the ***,this effect has not received adequate ***,we try to address this gap by collecting slope images at various proportional scales and constructing multi-scale datasets using image processing ***,we quantify the intensity of feature signals using metrics such as peak signal-to-noise ratio(PSNR)and structural similarity(SSIM).Combining these metrics with the scale-space theory,we investigate the influence of the SSE on the differentiation of multi-scale features and the accuracy of *** is found that augmenting the image's detail capacity does not always yield benefits for vision-based recognition *** light of these observations,we propose a scale hybridization approach based on the diffusion mechanism of scale-space *** results show that scale hybridization strengthens the tolerance of multi-scale feature recognition under complex environmental noise interference and significantly enhances the recognition accuracy of *** also facilitates the objective understanding,description and analysis of the rock behavior and stability of slopes from the perspective of image data.

关键词： Image processing Geological discontinuities Deep learning Multi-scale Scale-space theory Scale hybridization

Recent advances in solving Li_(2)CO_(3) problems in garnet-based solid-state battery: A systematic review(2020-2023)

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Journal of Energy Chemistry 2024年第3期90卷 58-76,I0004页

作者： Shaoxiong Han Ziqi wang Yue Ma Yanlan Zhang Yongzhen wang Xiaomin wang College of Materials Science and Engineering Taiyuan University of TechnologyTaiyuan 030024ShanxiChina Shanxi Joint Laboratory of Coal based Solid Waste Resource Utilization and Green Ecological Development Taiyuan 030024ShanxiChina

Garnet solid electrolytes are one of the most promising electrolytes for solid-state ***,Li_(2)CO_(3) is a critical issue that hinders the practical application of garnet-based solid-state lithium-ion *** are two sources of Li_(2)CO_(3) *** main one is the aging of garnet electrolytes in the *** electrolytes can react with H_(2)O and CO_(2) in the air to form Li_(2)CO_(3),which reduces ion conductivity,increases electrode/garnet electrolyte interface resistance,and deteriorates the electrochemical performance of the *** strategies,such as elemental doping,grain boundary manipulation,and interface engineering,have been suggested to address these *** other is the passivation layer(Li_(2)CO_(3),Li_3N,LiOH,Li_(2)O) formed on the surface of the lithium foil after long-term storage,which is ignored by most *** better understand the current strategies and future trends to address the Li_(2)CO_(3) problem,this perspective provides a systematic review of journals published in this field from 2020-2023.

关键词： Solid-state batteries Garnet electrolytes Air stability Interface engineering Lithium foil contamination

Hollow Multishelled Structure Reviving Lithium Metal Anode for High-energy-density Batteries

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Chemical Research in Chinese Universities 2024年第3期40卷 428-436页

作者： wang Haoyu WEI Peng wang Jiangyan wang Dan State Key Laboratory of Biochemical Engineering Institute of Process EngineeringChinese Academy of SciencesBeIjing 100190P.R.China University of Chinese Academy of Sciences Beijing 100049P.R.China Key Laboratory of Biopharmaceutical Preparation and Delivery Chinese Academy of SciencesBeijing 100190P.R.China

Due to its highest theoretical capacity and its lowest redox potential,lithium(Li)metal has been considered as the ultimate anode choice for high-energy-density rechargeable ***,its commercialization is severely hindered by its poor cyclic stability and safety *** material structure design concepts have been raised to address these failure models,wherein,hollow structure has shown great power in solving the ***,a hollow multishelled structure(HoMs)featured with two or more shells has been proved to be more efficient to improve Li metal anode than their single-shelled ***,this up-to-date review summarizes the recent progress of the application of HoMs in Li metal anode,including their adoption as Li metal host,artificial solid electrolyte interphase film,electrolyte additive,solid state electrolyte,*** offers unique advantages,such as suppressing Li dendrite growth,stabilizing electrode-electrolyte interface,and improving overall battery *** research directions are outlined,emphasizing the need for multifunctional integrated smart HoMS design and large-scale fabrication of HoMS through low-cost accurate method to further advance the commercialization of Li metal batteries.

关键词： Hollow multishelled structure Lithium metal anode Solid electrolyte interphase Coulombic efficiency Cyclic stability

Molecular design of recyclable thermosetting polyimide and its composite with excellent mechanical and tribological properties

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Friction 2024年第3期12卷 452-461页

作者： Xiaoyue wang Zenghui YANG Tingmei wang Qihua wang Xinrui ZHANG Song LI Key Laboratory of Science and Technology on Wear and Protection of Materials Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhou 730000China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China State Key Laboratory of Solid Lubrication Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhou 730000China

Recyclability of thermosetting polymers and their composites is a challenge for alleviating environmental pollution and resource *** this study,solvent-recyclable thermosetting polyimide(PI)and its composite were successfully *** tensile strength,elongation at break,and Young’s modulus of PI are 108.70±7.29 MPa,19.35%±3.89%,and 2336.42±128.00 MPa,*** addition of reduced graphene oxide(RGO)not only enhances the mechanical properties of PI but also endows it with excellent tribological *** PI illustrates a high recycling efficiency of 94.15%,but the recycled composite exhibits inferior mechanical *** recycling and utilization of PI and its composite are realized through imine bonds(-C=N),which provides new guidance for solving the problem of environmental pollution and resource waste and is potential application in the field of sustainable tribology.

关键词： thermosetting polyimide(PI) recyclability dynamic covalent bonds friction and wear polymer composites