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Molecule‑Level Multiscale Design of Nonflammable Gel Polymer Electrolyte to Build Stable SEI/CEI for Lithium Metal Battery

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Nano-Micro Letters 2025年第1期17卷 404-423页

作者： Qiqi Sun Zelong Gong Tao Zhang Jiafeng Li Xianli Zhu Ruixiao Zhu Lingxu Wang Leyuan Ma Xuehui Li Miaofa Yuan Zhiwei Zhang Luyuan Zhang Zhao Qian Longwei Yin Rajeev Ahuja Chengxiang Wang Key Laboratory for Liquid‑Solid Structural Evolution and Processing of Materials(Ministry of Education) School of Materials Science and EngineeringShandong UniversityJinan 250061People’s Republic of China condensed matter Theory Department of Physics and AstronomyUppsala UniversityUppsala 75120Sweden

The risk of flammability is an unavoidable issue for gel polymer electrolytes(GPEs).Usually,flameretardant solvents are necessary to be used,but most of them would react with anode/cathode easily and cause serious interfacial instability,which is a big challenge for design and application of nonflammable ***,a nonflammable GPE(SGPE)is developed by in situ polymerizing trifluoroethyl methacrylate(TFMA)monomers with flame-retardant triethyl phosphate(TEP)solvents and LiTFSI–LiDFOB dual lithium *** is strongly anchored to PTFMA matrix via polarity interaction between-P=O and-CH_(2)CF_(3).It reduces free TEP molecules,which obviously mitigates interfacial reactions,and enhances flame-retardant performance of TEP *** TEP molecules are also inhibited in solvation of Li^(+),leading to anion-dominated solvation sheath,which creates inorganic-rich solid electrolyte interface/cathode electrolyte interface *** coordination structure changes Li^(+)transport from sluggish vehicular to fast structural transport,raising ionic conductivity to 1.03 mS cm^(-1) and transfer number to 0.41 at 30℃.The Li|SGPE|Li cell presents highly reversible Li stripping/plating performance for over 1000 h at 0.1 mA cm^(−2),and 4.2 V LiCoO_(2)|SGPE|Li battery delivers high average specific capacity>120 mAh g^(−1) over 200 *** study paves a new way to make nonflammable GPE that is compatible with Li metal anode.

关键词： Anchoring effect Nonflammable gel electrolyte In situ cross-linked Electrode-electrolyte interface Li metal battery

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Unveiling the superior hydrogen evolution reaction activity of 1T-2H MoS_(2)heterointerface by on-chip microdevices

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Nano Research 2025年第1期18卷 149-156页

作者： Bowen Liu Junjie Xiong Shuaishuai Xu Xinying Luo Wenyan Yao Shigang Liu Yuting Du Qinghua Zhang Yang Gao Bin Wang CAS Key Laboratory of Nanosystem and Hierarchical Fabrication National Center for Nanoscience and Technology(NCNST)Beijing 100190China University of Chinese Academy of Sciences Beijing 100049China School of Materials Science and Engineering China University of Petroleum(East China)Qingdao 266580China Beijing National Laboratory for condensed matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China

The identification and clarification of active sites of MoS_(2)have long been the focus of research efforts in hydrogen evolution reaction(HER).In this study,we constructed phase transition-induced 1T-2H MoS_(2)heterojunction via lithium intercalation and evaluated the HER activity using on-chip electrocatalytic microdevices(OCEMs).The heterojunction achieved an overpotential of only 226 mV at a cathodic current density of 10 mA/cm^(2),outperforming the basal planes of 1T and 2H MoS_(2).Furthermore,density functional theory(DFT)calculations demonstrated that the charge redistribution occurs at the 1T-2H MoS_(2)interface with electrons transferring from 1T to 2H MoS_(2),and the interfacial S atom at the top site of 1T MoS_(2)presents the smallest overpotential of 0.37 ***,the interference from highly active edge sites was avoided by precisely exposing specific active areas,quantitatively revealing the catalytic activity order of different types of in-plane MoS_(2)active *** work enables a systematic investigation of the HER activity of various active sites in MoS_(2),laying the foundation for quantitative analysis of activity in other lowdimensional materials.

关键词： on-chip microdevice phase transition heterojunction MoS_(2) hydrogen evolution reaction(HER)

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Materials property prediction for limited datasets enabled by feature selection and joint learning with MODNet

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npj Computational Materials 2021年第1期7卷 731-738页

作者： Pierre-Paul De Breuck Geoffroy Hautier Gian-Marco Rignanese UCLouvain Institute of Condensed Matter and Nanosciences(IMCN)Louvain-la-NeuveBelgium Dartmouth College Thayer School of EngineeringHanoverNHUSA

In order to make accurate predictions of material properties,current machine-learning approaches generally require large amounts of data,which are often not available in *** this work,MODNet,an all-round framework,is presented which relies on a feedforward neural network,the selection of physically meaningful features,and when applicable,*** to being faster in terms of training time,this approach is shown to outperform current graph-network models on small *** particular,the vibrational entropy at 305 K of crystals is predicted with a mean absolute test error of 0.009 meV/K/atom(four times lower than previous studies).Furthermore,joint learning reduces the test error compared to single-target learning and enables the prediction of multiple properties at once,such as temperature ***,the selection algorithm highlights the most important features and thus helps to understand the underlying physics.

关键词： learning prediction property

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Transparent conductive reduced graphene oxide thin films produced by spray coating

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Science China(Physics,Mechanics & Astronomy) 2015年第1期58卷 42-46页

作者： SHI HongFei WANG Can SUN ZhiPei ZHOU YueLiang JIN KuiJuan YANG GuoZhen Beijing National Laboratory for condensed matter Physics Institute of Physics Chinese Academy of Sciences Department of Micro- and nanosciences Aalto University Collaborative Innovation Center of Quantum matter

Reduced graphene oxide thin films were fabricated on quartz by spray coating method using a stable dispersion of reduced graphene oxide in N,*** dispersion was produced by chemical reduction of graphene oxide,and the film thickness was controlled with the amount of spray *** measurements revealed that the thin films have near-atomically flat *** chemical and structural parameters of the samples were analyzed by Raman and XPS *** was found that the thin films show electrical conductivity with good optical transparency in the visible to near infrared *** sheet resistance of the films can be significantly reduced by annealing in vacuum and reach 58 k?with a light transmittance of 68.69%at 550 *** conductive transparent properties of the reduced graphene oxide thin films would be useful to develop flexible electronics.

关键词： reduced graphene oxide transparent conductive film spray coating

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Analysis of thermal conductivity in tree-like branched networks

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Chinese Physics B 2009年第4期18卷 1553-1559页

作者：寇建龙陆杭军吴锋民许友生 institute of condensed matter Physics Zhejiang Normal University

Asymmetric tree-like branched networks are explored by geometric algorithms. Based on the network, an analysis of the thermal conductivity is presented. The relationship between effective thermal conductivity and geometric structures is obtained by using the thermal-electrical analogy technique. In all studied cases, a clear behaviour is observed, where angle （δ,θ） among parent branching extended lines, branches and parameter of the geometric structures have stronger effects on the effective thermal conductivity. When the angle δ is fixed, the optical diameter ratio β＋ is dependent on angle θ. Moreover, γand m are not related to β＊. The longer the branch is, the smaller the effective thermal conductivity will be. It is also found that when the angle θ〈δ2, the higher the iteration m is, the lower the thermal conductivity will be and it tends to zero, otherwise, it is bigger than zero. When the diameter ratio β1 〈 0.707 and angle δ is bigger, the optimal k of the perfect ratio increases with the increase of the angle δ; when β1 〉 0.707, the optimal k decreases. In addition, the effective thermal conductivity is always less than that of single channel material. The present results also show that the effective thermal conductivity of the asymmetric tree-like branched networks does not obey Murray＇s law.

关键词： effective thermal conductivity asymmetric tree-like branched networks geometric parameters

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Piezoelectricity in K_(1-x)Na_xNbO_3: First-principles calculation

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Chinese Physics B 2015年第5期24卷 300-304页

作者：李强张锐吕天全郑立梅 condensed matter Science and Technology institute Harbin Institute of Technology

The piezoelectric properties of K1-xNaxNbO3 are studied by using first-principles calculations within virtual crystal approximation. To understand the critical factors for the high piezoelectric response in K1-xNaxNbO3, the total energy, piezoelectric coefficient, elastic property, density of state, Born effective charge, and energy barrier on polarization rotation paths are systematically investigated. The morphotropic phase boundary in K1-xNaxNbO3 is predicted to occur at x = 0.521, which is in good agreement with the available experimental data. At the morphotropic phase boundary, the longitudinal piezoelectric coefficient d33 of orthorhombic K0.5Na0.5NbO3 reaches a maximum value. The rotated maximum of d＊33 is found to be along the 50° direction away from the spontaneous polarization （close to the [001] direction）. The moderate bulk and shear modulus are conducive to improving the piezoelectric response. By analyzing the energy barrier on polarization rotation paths, it is found that the polarization rotation of orthorhombic K0.5Na0.5NbO3 becomes easier compared with orthorhombic KNbO3, which proves that the high piezoelectric response is attributed to the flattening of the free energy at compositions close to the morphotropic phase boundary.

关键词： first principles morphotropic phase boundary piezoelectricity virtual crystal approximation

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Simulation of Multilayer Silicon Thin Films Growth on Si(111) Surface

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Journal of Rare Earths 2006年第Z1期24卷 23-25页

作者： Wu Fengmin Lu Hangjun institute of condensed matter Physics Zhejiang Normal University Jinhua 321004 China Institute of Condensed Matter Physics Zhejiang Normal University Jinhua 321004 China

The homoepitaxial growth of multilayer Si thin film on Si(111) surfaces was simulated by Monte Carlo (MC) method with realistic growth model and physical parameters. Special emphasis was placed on revealing the influence of the Ehrlich-Schwoebel (ES) barrier on the growth modes and morphologies. It is evident that there exists the ES barrier during multilayer Si thin film growth on Si (111) surface, which is deduced from the incomplete layer-by-layer growth process in the realistic experiments. The ES barrier EB=0.1～0.125 eV is estimated from the three-dimensional (3D) MC simulation and compared with the experimental results.

关键词： silicon homoepitaxy KMC simulation ES barrier

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Combining CO_(2) capture and catalytic conversion to methane

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Waste Disposal and Sustainable Energy 2019年第1期1卷 53-65页

作者： Paulina Melo Bravo Damien P.Debecker institute of condensed matter and nanosciences(IMCN) UCLouvainPlace Louis Pasteur1Box L4.01.091348 Louvain-La-NeuveBelgium

Considering the global objective to mitigate climate change,import efforts are made on decreasing the net emission of CO_(2) from gas *** the one hand CO_(2) capture-for example by adsorption onto solid basic materials-allows to withdraw CO_(2) from the waste gas streams emitted by incinerators,cement manufacture plants,combustion plants,power plants,*** the second hand,CO_(2) can be converted to useful *** to methane-using appropriate heterogene-ous catalysts.A relatively innovative strategy consists in combining both technologies by designing materials and processes which can switch between capture and methanation modes *** allows treating complex waste gas effluents by selectively and reversibly capturing CO_(2),and to perform the catalytic hydrogenation in appropriate reaction *** short review presents the main strategies recently reported in the literature for such combined CO_(2) capture and methanation(CCCM)*** discuss the different types of reactor configurations and we present the formulations used in this context as adsorbent,as methanation catalysts,and as“dual functional materials”.

关键词： CO_(2)capture Methanation Sabatier reaction Catalytic hydrogenation Adsorption Methane Dual functional materials

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2277-W continuous-wave diode-pumped heat capacity laser

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Chinese Optics Letters 2007年第4期5卷 226-228页

作者：杨晓冬薄勇彭钦军崔前进耿爱丛崔大复许祖彦 Beijing National Laboratory for condensed matter Physics institute of Physics Chinese Academy of Sciences Beijing National Laboratory for condensed matter Physics institute of Physic Chinese Academy of Sciences

A high power continuous-wave （CW） diode-pumped Nd：YAG laser operated in heat capacity mode is demonstrated by use of two identical highly efficient diode-pumped laser heads placed in a plane-plane resonator. The laser heads are uniformly pumped with a five-fold symmetrical side-pumping configuration, and each head is able to output maximum output power of 2200 W at 808 nm. Under a total pump power of 4290 W, the output power of the laser at 1064 nm is up to 2277 W, corresponding to an optical-to-optical efficiency of 53.1%.

关键词： Continuous wave lasers Optically pumped lasers Specific heat

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Ultrafast multiplex CARS investigation of vibrational characteristics in chloroform and PMMA

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Chinese Physics B 2009年第4期18卷 1463-1468页

作者：王英惠彭亚晶何兴宋云飞杨延强 Center for condensed matter Science and Technology Department of Physics Harbin Institute of Technology

This paper demonstrates the femtosecond time-resolved coherent anti-Stokes Raman scattering by using folded BOXCARS geometry where an ultrashort broadband coherent white light continuum was used as Stokes pulse, and carries out the non-contact detection at long distance, The CARS signal is so easy to be detected that it can be seen even by nude eye. The C-H bonds of chloroform or PMMA were detected and the vibration modes belonging to the side chain and the main chain in PMMA were also compared. Their vibrational characteristics involved decay process and quantum beating were discussed. This modified CARS experimental technique could make up the deficiency of traditional CARS technique.

关键词： femtosecond ultrafast CARS vibrational characteristics

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