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Symmetry-breaking of LiMn_(6) hexatomic-ring in grain surface of Li_(2)MnO_(3)

Journal of Energy Chemistry 2023年第6期81卷 110-117,I0004页

作者： Lihang Wang Shu Zhao Boya Wang Haijun Yu Institute of Advanced Battery Materials and Devices Faculty of Materials and ManufacturingBeijing University of TechnologyBeijing 100124China Key Laboratory of Advanced Functional Materials Ministry of EducationBeijing University of TechnologyBeijing 100124China

LiMn_(6) hexatomic-rings act as functional units in Li-rich layered oxides(LLOs),which determine the capacity,voltage,and structural stability of ***,the symmetry of the LiMn_(6) hexatomic-ring is always broken,especially in the grain surface of LLOs,which will greatly affect its electrochemical ***,the symmetry-breaking of LiMn_(6) hexatomic-ring in the grain surface of Li_(2)MnO_(3) was studied,and their effect on charge compensation mechanism and structure evolution behavior was thoroughly *** results show that the electrochemical activity of the symmetry-broken LiMn_(6) hexatomic-ring is higher than that of the unbroken LiMn_(6),and the former is more favorable for spinelization on the grain ***,the exposure proportion of crystallographic planes with different symmetry-broken LiMn_(6) hexatomic-ring has also been discussed,which can be adjusted by changing the partial pressure of *** in-depth understanding of the symmetry-breaking of LiMn_(6) hexatomic-ring will provide more targeted strategies for designing high-performance LLOs cathodes for lithium-ion batteries.

关键词： Li-rich layered oxides LiMn_(6)functional unit Symmetry-breaking Surface structure Density functional theory

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Unfolding the structure-property relationships of Li_(2)S anchoring on two-dimensional materials with high-throughput calculations and machine learning

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Journal of Energy Chemistry 2023年第7期82卷 31-39,I0002页

作者： Lujie Jin Hongshuai Wang Hao Zhao Yujin Ji Youyong Li Institute of Functional Nano&Soft Materials(FUNSOM) Jiangsu Key Laboratory for Carbon-Based Functional Materials&DevicesSoochow UniversitySuzhou 215123China Macao Institute of Materials Science and Engineering Macao University of Science and TechnologyTaipa 999078MacaoChina

Lithium-sulfur(Li-S)batteries are notable for their high theoretical energy density,but the‘shuttle effect’and the limited conversion kinetics of Li-S species can downgrade their actual *** essential strategy is to design anchoring materials(AMs)to appropriately adsorb Li-S ***,we propose a new three-procedure protocol,named InfoAd(Informative Adsorption)to evaluate the anchoring of Li_(2)S on two-dimensional(2D)materials and disclose the underlying importance of material features by combining high-throughput calculation workflow and machine learning(ML).In this paradigm,we calculate the anchoring of Li_(2)S on 12552D A_(x)B_(y)(B in the VIA/VIIA group)materials and pick out 44(un)reported nontoxic 2D binary A_(x)B_(y)AMs,in which the importance of the geometric features on the anchoring effect is revealed by ML for the first *** develop a new Infograph model for crystals to accurately predict whether a material has a moderate binding with Li_(2)S and extend it to all 2D *** InfoAd protocol elucidates the underlying structure-property relationship of Li_(2)S adsorption on 2D materials and provides a general research framework of adsorption-related materials for catalysis and energy/substance storage.

关键词： Adsorption Anchoring material Li-S battery Extreme gradient boosting Graph neural network Material geometry Semi-supervised learning

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Metastable seed-crystals:epitaxial growth of branched-array organic heterostructure nanowires

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Science China Chemistry 2025年第3期68卷 1035-1040页

作者： Jin Feng Zhen-Yu Geng Ting-Yao Song Ying-Xin Ma Chuan-Zeng Wang Wei Zhang Hong-Tao Lin Jin Zhou Shu-Ping Zhuo Shu-Hai Chen Xue-Dong Wang School of Chemistry and Chemical Engineering Shandong University of TechnologyZibo 255000China Institute of Functional Nano&Soft Materials(FUNSOM) Jiangsu Key Laboratory for Carbon-Based Functional Materials&DevicesSoochow UniversitySuzhou 215123China College of Chemistry and Chemical Engineering Hunan Normal UniversityChangsha 410081China

Tunable light-matter interactions are exhibited by organic low-dimensional crystals,making these crystals a promising platform for organic ***,the precise synthesis of organic low-dimensional crystals remains challenging due to the stochastic nature of molecular nucleation ***,the directed nucleation process is driven by the introduction of metastable seed-crystals as the trunk,which ultimately leads to branched-array organic *** successful formation of organic heterostructures with high-density branched arrays is attributed to the highest attachment energy(E_(att)(023)=-104.25 kcal mol^(-1))of the exposed(023)crystal plane during the seed-crystal growth ***,these as-prepared heterostructures inherently have an ultralow lattice mismatch ratioηof 0.7%between trunk and branch,which contributes to the multi-channel photon ***,this work provides valuable insights into a versatile synthetic strategy for accessing low-dimensional heterostructures for integrated optoelectronics.

关键词： metastable structure crystal growth organic heterostructure oriented epitaxy organic photonics

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Gelation of Hole Transport Layer to Improve the Stability of Perovskite Solar Cells

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Nano-Micro Letters 2023年第10期15卷 305-316页

作者： Ying Zhang Chenxiao Zhou Lizhi Lin Fengtao Pei Mengqi Xiao Xiaoyan Yang Guizhou Yuan Cheng Zhu Yu Chen Qi Chen Beijing Key Laboratory of Construction Tailorable Advanced Functional Materials and Green Applications MIIT Key Laboratory for Low‑Dimensional Quantum Structure and DevicesExperimental Center of Advanced MaterialsSchool of Materials Science and EngineeringBeijing Institute of TechnologyBeijing 100081People’s Republic of China

To achieve high power conversion efficiency(PCE) and long-term stability of perovskite solar cells(PSCs), a hole transport layer(HTL) with persistently high conductivity, good moisture/oxygen barrier ability, and adequate passivation capability is important. To achieve enough conductivity and effective hole extraction, spiro-OMe TAD, one of the most frequently used HTL in optoelectronic devices, often needs chemical doping with a lithium compound(LiTFSI). However, the lithium salt dopant induces crystallization and has a negative impact on the performance and lifetime of the device due to its hygroscopic nature. Here, we provide an easy method for creating a gel by mixing a natural small molecule additive(thioctic acid, TA) with spiro-OMe TAD. We discover that gelation effectively improves the compactness of resultant HTL and prevents moisture and oxygen infiltration. Moreover, the gelation of HTL improves not only the conductivity of spiro-OMe TAD, but also the operational robustness of the devices in the atmospheric environment. In addition, TA passivates the perovskite defects and facilitates the charge transfer from the perovskite layer to HTL. As a consequence, the optimized PSCs based on the gelated HTL exhibit an improved PCE(22.52%) with excellent device stability.

关键词： Perovskite solar cell Hole transport layer Gelation Humidity stability Aggregation of LiTFSI

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Medical image segmentation technology based on the SC-UNet model

Medical image segmentation technology based on the SC-UNet m...

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2024 International Conference on Image Processing and Artificial Intelligence, ICIPAl 2024

作者： Zhu, Xuhui Han, Bo Li, Dongliang School of Computer and Information Engineering Key Laboratory of Functional Materials and Devices for Informatics of Anhui Higher Education Institutes Fuyang Normal University Fuyang China

ISBN: (纸本)9781510681514

This paper proposes a new neural network model, series connection UNet (SC-UNet). The network model is composed of two series of UNet modules. The residual module and the attention mechanism gate are added to the model to make the back-propagation faster and focus the model's attention on the target region. In the medical image segmentation task of lung X-ray pictures, compared with the single UNet model, the average crossover ratio, mean pixel accuracy, average accuracy rate, and mean recall rate of the model structure increased by 4.51%, 3.98%, 0.45%, and 4.00% respectively. Experiments show that the SC-UNet model has significant advantages over the UNet model in medical image segmentation. © 2024 SPIE.

关键词： Neural network models

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Enabling efficient NIR-II luminescence in lithium-sublattice core–shell nanocrystals towards Stark sublevel based nanothermometry

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Nano Research 2023年第1期16卷 1626-1633页

作者： Songbin Liu Zhengce An Jinshu Huang Bo Zhou National Rare Earth Functional Material Innovation Center Key Laboratory of Rare Earth Luminescence Materials and Devices of Jiangxi ProvinceCollege of Rare EarthsJiangxi University of Science and TechnologyGanzhou 341000China State Key Laboratory of Luminescent Materials and Devices Guangdong Provincial Key Laboratory of Fiber Laser Materials and Applied TechniquesSouth China University of TechnologyGuangzhou 510641China

The luminescence in the second near-infrared(NIR-II)spectral region(1,000–1,700 nm)has recently attracted great attention for emerging biological applications owing to its merit of deep tissue bioimaging and high spatiotemporal ***,it still remains a challenge to achieve the highly efficient NIR-II emissions of lanthanides in ***,we report an ideal design of sensitizing lithium sublattice core–shell nanocrystals for efficient NIR-II emission properties from a set of lanthanide emitters including Er3+,Tm3+,Ho3+,Pr3+,and Nd3+.In particular,the typical NIR-II emission of Er3+at 1.5μm was greatly enhanced by further manipulating the energy transfer via Er3+–Ce3+cross-relaxation,and the quantum yield can reach up to 35.74%under 980 nm excitation(12.5 W·cm−2),which is the highest value to the best of our *** 808 nm responsive efficient NIR-II emission was also enabled at the single-particle level through rational core–shell–shell structure ***,the lithium-sublattice provides an obvious spectral Stark-splitting feature,which can be used in the ultrasensitive NIR-II nanothermometer with relative sensitivity of 0.248%K−1 and excellent thermal cycling *** results open a door to the research of new kinds of efficient NIR-II luminescent materials,showing great promise in various frontier fields such as deep tissue nanothermometry and in vivo bioimaging.

关键词： NIR-II lanthanides core-shell nanostructure Stark splitting nanothermometry

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Oxygen-coordinated low-nucleus cluster catalysts for enhanced electrocatalytic water oxidation

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Carbon Energy 2023年第2期5卷 137-147页

作者： Jiapeng Ji Yunpeng Hou Shiyu Zhou Tong Qiu Liang Zhang Lu Ma Chao Qian Shaodong Zhou Chengdu Liang Min Ling Zhejiang Provincial Key Laboratory of Advanced Chemical Engineering Manufacture Technology College of Chemical and Biological EngineeringZhejiang UniversityHangzhouChina Jiangsu Key Laboratory for Carbon-Based Functional Materials&Devices Joint International Research Laboratory of Carbon-Based Functional Materials and DevicesInstitute of Functional Nano&Soft Materials(FUNSOM)Soochow UniversitySuzhouJiangsuChina National Synchrotron Light Source II Brookhaven National LaboratoryUptonNew YorkUSA Institute of Zhejiang University-Quzhou QuzhouChina

The oxygen evolution reaction(OER)activity of single-atom catalysts(SACs)is closely related to the coordination environment of the active *** atomic metal species bring about unique features beyond nitrogen-coordinated atomic metal species due to the fact that the M-O bond is weaker than the M-N ***,a series of metal-oxygen-carbon structured low-nucleus clusters(LNCs)are successfully anchored on the surface of multiwalled carbon nanotubes(M-MWCNTs,M=Ni,Co,or Fe)through a foolproof low-temperature gas transfer(300℃)method without any further *** morphology and coordination configuration of the LNCs at the atomic level were confirmed by comprehensive *** synthetic Ni-MWCNTs electrocatalyst features excellent OER activity and stability under alkaline conditions,transcending the performances of Co-MWCNTs,Fe-MWCNTs and RuO_(2).Density functional theory calculations reveal that the moderate oxidation of low-nucleus Ni clusters changes the unoccupied orbital of Ni atoms,thereby lowering the energy barrier of the OER rate-limiting step and making the OER process more *** study demonstrates a novel versatile platform for large-scale manufacturing of oxygen-coordinated LNC catalysts.

关键词： electrocatalytic water oxidation low-nucleus cluster low-temperature gas transfer metal-oxygen-carbon structure

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Polyoxometalates for continuous power generation by atmospheric humidity

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Nano Research 2024年第3期17卷 1875-1885页

作者： Tuo Ji Weilin Chen Zhenhui Kang Liming Zhang Key Laboratory of Polyoxometalate and Reticular Material Chemistry of Ministry of Education Northeast Normal UniversityChangchun 130024China Institute of Functional Nano&Soft Materials(FUNSOM) Jiangsu Key Laboratory for Carbon-Based Functional Materials&Devices DepartmentSoochow UniversitySuzhou 215123China Macao Institute of Materials Science and Engineering Macao University of Science and TechnologyTaipaMacao 999078China Institute of Functional State Key Laboratory of Luminescence and Applications Changchun Institute of OpticsFine Mechanics and PhysicsChinese Academy of SciencesChangchun 130033China

Atmospheric humidity is a sustainable low-value energy widely existing in natural environment,which is a promising candidate to solve the noncontinuous and low efficiency of low-value energy power *** the mono-substituted Dawson-type polyoxometalates are constructed to be highly dispersed organic ammonium-polyoxoanion clusters and are assembled into thin films power generators with micropores,working in atmospheric *** optimal polyoxometalates generator with the thickness of 7.2μm and the area of 0.36 cm^(2) produces a voltage of 0.68 V and a current density of 19.5μA·cm^(-2) under simulated natural environment,and works continuously and stably under almost all-natural environments(humidity 10%–90%).The highly dispersed polyoxometalate nanoclusters can form microporous in polyoxometalate films to effectively absorb atmospheric humidity and spontaneously form distribution gradient of water,which is the structural basis of power *** continuous power generation may be maintained by the effective adsorption and utilization of H_(2)O,the huge electrostatic field of organic ammonium-polyoxoanion clusters,and the reasonably designed polyoxometalates containing inorganic small ions with high *** is the first humidity generator designed with polyoxometalates,which may provide a new research direction for polyoxometalates in sustainable utilization of low-value energy.

关键词： atmospheric humidity continuous power generations nanomaterials polyoxoanions polyoxometalates

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Enhanced charge collection of AgNWs-based top electrode to realize high-performance,all-solution processed organic solar cells

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Science China Chemistry 2024年第10期67卷 3347-3356页

作者： Juanyong Wan Yang Chen Weijie Chen Jinfeng Xia Guang Zeng Jianlei Cao Chuang Jin Yunxiu Shen Xiaoxiao Wu Haiyang Chen Junyuan Ding Xue-mei Ou Yaowen Li Yongfang Li Laboratory of Advanced Optoelectronic Materials Suzhou Key Laboratory of Novel Semiconductor-Optoelectronics Materials and DevicesCollege of ChemistryChemical Engineering and Materials ScienceSoochow UniversitySuzhou 215123China Jiangsu Key Laboratory of Advanced Negative Carbon Technologies Soochow UniversitySuzhou 215123China State and Local Joint Engineering Laboratory for Novel Functional Polymeric Materials Jiangsu Key Laboratory of Advanced Functional Polymer Design and ApplicationCollege of ChemistryChemical Engineering and Materials ScienceSoochow UniversitySuzhou 215123China Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organic SolidsInstitute of ChemistryChinese Academy of SciencesBeijing 100190China Jiangsu Sidike New Materials Science and Technology Co. Ltd.Suqian 215400China

All-solution processed organic solar cells are the ultimate aim of printable photovoltaics,but their electrical losses arising from poor contact of top electrodes greatly limit efficiency *** solve the problem,a solution-processed hybrid top electrode was constructed using silver nanowires(AgNWs)as the skeleton and ZnO nanoparticles(ZnO-NPs)as the *** constructing the skeleton,a spin-rinsing treatment was first used to reduce the amount of the residual insulating polyvinylpyrrolidone wrapped around the AgNWs to promote intimate contact among the AgNWs in the ***,the ZnO-NPs matrix was deposited onto the AgNWs skeleton,bridging the AgNWs skeleton with the underlayer ZnO-NPs electron transporting layer(ETL).The underlayer ZnO-NPs ETL can also induce the growth of the ZnO-NPs matrix to minimize lattice mismatch,which creates additional transport channels from the ETL to the AgNWs skeleton for charge *** a result,the obtained electrode significantly enhances the electrical contact in the device,thus delivering record power conversion efficiencies of 16.04%and 14.54%for rigid and flexible all-solution processed OSCs,respectively.

关键词： solution-processed top electrode organic solar cells AgNWs electrical contact

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Layered semiconducting electrides in p-block metal oxides

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Frontiers of physics 2025年第2期20卷 25-32页

作者： Jiaqi Dai Feng Yang Cong Wang Fei Pang Zhihai Cheng Wei Ji Beijing Key Laboratory of Optoelectronic Functional Materials&Micro-Nano Devices Department of PhysicsRenmin University of ChinaBeijing 100872China Key Laboratory of Quantum State Construction and Manipulation(Ministry of Education) Renmin University of ChinaBeijing 100872China

In conventional electrides,excess electrons are localized in crystal voids to serve as *** of these electrides are metallic and the metal cations are primarily from the s-block,d-block,or rare-earth ***,we report a class of p-block metal-based electrides found in bilayer SnO and PbO,which are semiconducting and feature electride states in both the valence band(VB)and conduction band(CB),as referred to 2D“bipolar”*** bilayers are hybrid electrides where excess electrons are localized in the interlayer region and hybridize with the orbitals of Sn atoms in the VB,exhibiting strong covalent-like interactions with neighboring metal *** to previously studied hybrid electrides,the higher electronegativity of Sn and Pb enhances these covalent-like interactions,leading to largely enhanced semiconducting bandgap of up to 2.5 ***,the CBM primarily arises from the overlap between metal states and interstitial charges,denoting a potential electride and forming a free-electron-like(FEL)state with small effective *** state offers high carrier mobilities for both electron and hole in bilayer SnO,suggesting its potential as a promising p-type semiconductor material.

关键词： semiconducting electrides p-block metals layered covalent hybrid bipolar

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