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Stable Cycling of All-Solid-State Lithium Batteries Enabled by Cyano-Molecular Diamond Improved Polymer Electrolytes

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Nano-Micro Letters 2024年第10期16卷 561-575页

作者： Yang Dai Mengbing Zhuang Yi-Xiao Deng Yuan Liao Jian Gu Tinglu Song Hao Yan Jin-Cheng Zheng Department of Chemical Engineering Shanghai UniversityShangda Road 99Shanghai 200444People's Republic of China Department of Physics Xiamen UniversityXiamen 361005People's Republic of China Experimental Center of Advanced Materials School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081People's Republic of China Department of Physics and Department of New Energy Science and Engineering Xiamen University Malaysia43900 SepangMalaysia

The interfacial instability of the poly(ethylene oxide)(PEO)-based electrolytes impedes the long-term cycling and further application of all-solid-state lithium metal *** this work,we have shown an effective additive 1-adaman-tanecarbonitrile,which con-tributes to the excellent per-formance of the poly(ethylene oxide)-based *** to the strong interaction of the 1-Adamantanecarboni-trile to the polymer matrix and anions,the coordination of the Li^(+)-EO is weakened,and the binding effect of anions is strengthened,thereby improving the Li^(+)conductivity and the electrochemical *** diamond building block on the surface of the lithium anode can sup-press the growth of lithium ***,the 1-Adamantanecarbonitrile also regulates the formation of LiF in the solid electrolyte interface and cathode electrolyte interface,which contributes to the interfacial stability(especially at high voltages)and protects the electrodes,enabling all-solid-state batteries to cycle at high voltages for long periods of ***,the Li/Li symmetric cell undergoes long-term lithium plating/stripping for more than 2000 h.1-Adamantanecarbonitrile-poly(ethylene oxide)-based LFP/Li and 4.3 V Ni_(0.8)Mn_(0.1)Co_(0.1)O_(2)/Li all-solid-state batteries achieved stable cycles for 1000 times,with capacity retention rates reaching 85%and 80%,respectively.

关键词： 1-Adamantanecarbonitrile(ADCN) Poly(ethylene oxide) All-solid-state batteries Interfacial stability High voltage

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Indirect-to-direct band gap transition induced by d−d coupling between cations in rare-earth chalcogenide perovskites

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Physical Review B 2024年第4期110卷 L041201-L041201页

作者： Han Zhang Yichun Pan Zexin Liu Biao Zeng Xiaowei Wu Chen Ming Guoqing Xin Weihang Zhou Hao Zeng Shengbai Zhang Yi-Yang Sun State Key Laboratory of High Performance Ceramics and Superfine Microstructure Center of Materials Science and Optoelectronics Engineering Wuhan National High Magnetic Field Center and School of Physics Department of Physics University at Buffalo The Department of Physics Applied Physics and Astronomy

Chalcogenide perovskite materials have been shown to exhibit excellent properties for optoelectronics and photovoltaics. The research, however, has been focused on the II-IV-S3 series of compounds. Here, by theoretical calculation, we predict that in the III-III-S3 perovskites, there could exist a transition between the indirect and direct band gaps induced by the coupling strength of the d orbitals between the A-site and B-site cations. We validate this prediction by synthesizing LaScS3 through solid state reaction from three elemental materials. Micro-Raman analysis combined with Raman tensor calculations are used to identify the perovskite phase of micrometer-size grains, from which photoluminescence can be observed. The emitted light peaks at about 519 nm (or 2.39 eV), which corresponds to the largest band gap among the sulfide perovskites. The discovery of light-emitting LaScS3 enriches the family of chalcogenide perovskites for optoelectronic applications.

关键词： Band gap First-principles calculations Luminescence Optoelectronics Perovskites

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Multi-dimensional Bi@C electrocatalyst for Cr3+/Cr2+ redox reaction boosting high-performance iron-chromium flow batteries

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science China Chemistry 2025年第6期68卷 2735-2743页

作者： Min Wu Mingjun Nan Shumin Liu Caihe Zhong Lin Qiao Huamin Zhang Xiangkun Ma Department of Materials Science and Engineering Dalian Maritime University Division of Energy Storage Dalian National Laboratory for Clean Energy Dalian Institute of Chemical Physics Chinese Academy of Sciences

With the increasing demand for energy storage technology, iron-chromium flow batteries（ICFBs） have been widely concerned because of their price advantage. However, the low electrochemical activity of Cr3+/Cr2+redox couples and the side hydrogen evolution reaction limit the industrial application of ICFBs. A multi-dimensional Bi/carbon composite electrocatalyst（Bi@C）for ICFB is designed and prepared to improve the electrochemical activity of Cr3+/Cr2+redox couples. Benefiting by using the Bimetal organic framework（Bi-MOF） with solid matrix as precursors, Bi nanospheres are highly dispersed on the Bi@C electrocatalyst that effectively enhances the electrochemical activity. The special morphology of Bi@C electrocatalyst helps the transfer of electrons and ions, significantly reducing the polarization of battery. Herein, the 3D porous carbon frames accelerate mass transfer, and the 2D carbon nanobelts and carbon layer coating on 0D Bi nanospheres improve the conductivity of Bi nanospheres. Therefore, the ICFB with multi-dimensional Bi@C electrocatalyst exhibits coulombic efficiency of 98.10% and energy efficiency of 79.14% at 140 m A cm-2, which is higher than ICFBs with commercial graphite carbon electrocatalyst and with heat treatment carbon felt. This work provides a simple and economical method to fabricate a high-performance multidimensional Bi@C electrocatalyst for Cr3+/Cr2+redox couples, boosting the development of ICFBs.

关键词： iron-chromium flow batteries bismuth multi-dimensional structure electrocatalyst Cr3+/Cr2+ redox couple

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Annealing atmosphere-dependent capacitive energy storage

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Rare Metals 2023年第5期42卷 1465-1471页

作者： Bing-Bing Yang Hai-Yun Tong Shun Lan Yi-Qian Liu Lv-Ye Dou Hao Pan Yuan-Hua Lin State Key Laboratory of New Ceramics and Fine Processing School of Materials Science and EngineeringTsinghua UniversityBeijing100084China School of Physics and Materials Engineering Hefei Normal UniversityHefei230601China Department of Materials Science and Engineering University of CaliforniaBerkeley94720USA

Electrostatic capacitors based on dielectrics with high energy density and efficiency are desired for modern electrical systems owing to their intrinsic fast charging-discharging speed and excellent *** longstanding bottleneck is their relatively small energy ***,we report enhanced energy density and efficiency in the Aurivillius Pb_(2)Bi_(4)Ti_(5)O_(18)films by controlling the post-annealing *** results demonstrate that the fabrication atmosphere has significant effects on the film texture and *** the increase of the oxygen pressure of annealing atmosphere,the Pb_(2)Bi_(4)Ti_(5)O_(18)films show a preferred growth orientation of(00l)and fewer defects,which leads to a higher polarization and breakdown field for the film annealed in air atmosphere and thus help to achieve an ultrahigh energy density of59.4 J·cm^(-3)and an improved efficiency of 81.2%.Moreover,the film also exhibits excellent cycling reliability and good thermal *** Pb_(2)Bi_(4)Ti_(5)O_(18)films show a significant potential application for dielectric capacitors.

关键词： Aurivillius phase film Annealing atmosphere Energy density Efficiency

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On the Factors Influencing the High Stretch-Flangeability of a Low-Density 1180 MPa Fe-Mn-Al-C-Nbδ-QP Steel

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Acta Metallurgica Sinica(English Letters) 2024年第8期37卷 1291-1300页

作者： Dan‑Dan Cui Peng Chen Peng‑Fei Wang Xiao‑Wu Li Department of Materials Physics and Chemistry School of Materials Science and Engineeringand Key Laboratory for Anisotropy and Texture of Materials(Ministry of Education)Northeastern UniversityShenyang 110819China State Key Laboratory of Rolling and Automation Northeastern UniversityShenyang 110819China

Low-densityδ-quenching and partitioning(δ-QP)steels with excellent strength and ductility have been recently ***,there are still rare reports on the formability of δ-QP steels,which are critical for satisfying the manufacture of structural parts during the application in automotive *** the present work,an 1180 MPa Fe–Mn–Al–C–Nbδ-QP steel with a high ductility was adopted for the stretch–flangeability ***δ-QP steel was developed by separated quenching and partitioning processes.A good hole expansion ratio(HER)of 34.9±0.9%was obtained in the quenched steel,but it has been further increased to 52.2%by the tempering *** improved stretch–flangeability was attributed to the enhanced austenite stability and deformation *** the one hand,the stability of austenite was increased by carbon partitioning during tempering,which reduced crack possibility via the suppression of the fresh martensite *** the other hand,the tempering treatment released the internal stress caused by martensitic transformation and reduced the difference in strength among different phases,resulting in an increase in the resistance to crack initiation and propagation.

关键词： Hole expansion ratio Low-densityδ-quenching and partitioning(δ-QP)steel Stretch-flangeability Austenite stability Deformation uniformity

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Relaxor antiferroelectric-relaxor ferroelectric crossover in NaNbO_(3)-based lead-free ceramics for high-efficiency large-capacitive energy storage

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Chinese Chemical Letters 2024年第7期35卷 465-469页

作者： Shuangliang Xie Yuyue Chen Qing He Liang Chen Jikun Yang Shiqing Deng Yimei Zhu He Qi School of Materials Science and Engineering University of Science and Technology BeijingBeijing 100083China Beijing Advanced Innovation Center for Materials Genome Engineering Department of Physical ChemistryUniversity of Science and Technology BeijingBeijing 100083China School of Mathematics and Physics University of Science and Technology BeijingBeijing 100083China Department of Condensed Matter Physics and Materials Science Brookhaven National LaboratoryUptonNew York 11973United States

Relaxor ferroic dielectrics have garnered increasing attention in the past decade as promising materials for energy *** them,relaxor antiferroelectrics(AFEs)and relaxor ferroelectrics(FEs)have shown great promise in term of high energy storage density and efficiency,*** this study,a unique phase transition from relaxor AFE to relaxor FE was achieved for the first time by introducing strong-ferroelectricity BaTiO_(3)into NaNbO_(3)-BiFeO_(3)system,leading to an evolution from AFE R hierarchical nanodomains to FE polar nanoregions.A novel medium state,consisting of relaxor AFE and relaxor FE,was identified in the crossover of 0.88NaNbO_(3)–0.07BiFeO_(3)–0.05BaTiO_(3)ceramic,exhibiting a distinctive core-shell grain structure due to the composition *** harnessing the advantages of high energy storage density from relaxor AFE and large efficiency from relaxor FE,the ceramic showcased excellent overall energy storage *** achieved a substantial recoverable energy storage density W_(rec)~13.1 J/cm^(3)and an ultrahigh efficiencyη~88.9%.These remarkable values shattered the trade-off relationship typically observed in most dielectric capacitors between W_(rec)andη.The findings of this study provide valuable insights for the design of ceramic capacitors with enhanced performance,specifically targeting the development of next generation pulse power devices.

关键词： Relaxor ferroelectric Antiferroelectric Core-shell Energy storage High efficiency

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Excitations in layered materials from a non-empirical Wannier-localized optimally-tuned screened rangeseparated hybrid functional

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npj Computational materials 2024年第1期10卷 132-140页

作者： María Camarasa-Gómez Stephen E.Gant Guy Ohad Jeffrey B.Neaton Ashwin Ramasubramaniam Leeor Kronik Department of Molecular Chemistry and Materials Science Weizmann Institute of ScienceRehovoth7610001Israel Department of Physics University of CaliforniaBerkeleyCA94720USA Materials Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Kavli Energy NanoSciences Institute at Berkeley University of CaliforniaBerkeleyCA94720USA Department of Mechanical and Industrial Engineering University of Massachusetts AmherstAmherstMA01003USA Materials Science and Engineering Graduate Program University of MassachusettsAmherstAmherstMA01003USA

Accurate prediction of electronic and optical excitations in van der Waals(vdW)materials is a long-standing challenge for density functional *** recent Wannier-localized optimally-tuned screened range-separated hybrid(WOT-SRSH)functional has proven successful in non-empirical determination of electronic band gaps and optical absorption spectra for covalent and ionic ***,for vdW materials the tuning of the material-and structure-dependent functional parameters has only been attained ***,we present a non-empirical WOT-SRSH approach applicable to vdW materials,with the optimal functional parameters transferable between monolayer and *** apply this methodology to prototypical vdW materials:black phosphorus,molybdenum disulfide,and hexagonal boron nitride(in the latter case including zero-point renormalization).We show that the WOT-SRSH approach consistently achieves accuracy levels comparable to experiments and many-body perturbation theory(MBPT)calculations for band structures and optical absorption spectra,both on its own and as an optimal starting point for MBPT calculations.

关键词： theory optimal functional

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Impact of Ni doping into Co2SiO4 compound: Synthesis, structural, morphological, dielectric, optical, photoluminescence, and magnetic properties

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Ceramics International 2025年第15期51卷 20839-20853页

作者： Anil Kumar, Bharat Barwar, Abhishek Barbar, Shiv K. Materials Science Laboratory Department of Physics Jai Narain Vyas University Jodhpur342005 India Department of Mechanical Engineering BITS Pilani Rajasthan India

The fabrication and characterization of orthosilicate compounds have received great interest due to their unique optical and magnetic features, and numerous fundamental and technological applications. Herein, a series of Ni doped cobalt orthosilicate compounds, Co2-xNixSiO4 (x = 0.0, 0.1, 0.3 and 0.5) were fabricated via ceramic route by sintering the processed powder at high temperatures. The powder X-ray diffraction results revealed that these compounds crystallize in the orthorhombic symmetry with crystallite size ranging from 29 to 56 nm. Fourier transform infrared and Raman spectra support the phase pure formation of these compounds in the orthorhombic structure. The micro images illustrate a wide range particle size distributions, and elemental analysis affirms the right stoichiometry of these compounds. The dielectric constant and loss angle tangent spectra over the broader frequency range of 101–109 Hz reveal the fundamental polarization and relaxation characteristics of dielectric ceramics. Frequency dependent alternating current electrical conductivity and analysis of UV–Vis reflectance spectra exhibit the wide band gap semiconducting behaviour which establish uses of these compounds in futuristic power electronic module and optoelectronic devices. The fluorescence spectra show a little shift towards the lower wavelength in the emission band by increasing the Ni concentration in the compound. Additionally, the CIE coordinates explain that the blue-violet emission from these compounds, make them useful for cutting edge luminescent devices. Magnetic characterization identified the antiferromagnetic to paramagnetic transition (TN) in these compounds, together with a decrease in TN from 50 K (x = 0.0) to 38 K (x = 0.5). The low temperature (10 K) magnetic hysteresis loops confirm the existence of strong antiferromagnetism with weak ferromagnetism. The presence of two p-type semiconductors (cobalt oxide and nickel oxide) play an important role between magnetic

关键词： Nickel oxide

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Texture development and surface reconstruction of BiVO_(4)photoanode via one-pot hydrothermal reaction for enhanced photoelectrochemical water splitting

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Journal of Advanced Ceramics 2025年第3期14卷 133-141页

作者： Sung Won Hwang Yoo Jae Jeong Runfa Tan Indhujasri Saravanan Hyun Soo Han Dong Hoe Kim In Sun Cho Department of Energy Systems Research Ajou UniversitySuwon 16499Republic of Korea Department of Material Science&Engineering Ajou UniversitySuwon 16499Republic of Korea Department of Mechanical Engineering Stanford UniversityStanford 94305USA Department of Material Science&Engineering Korea UniversitySeoul 02841Republic of Korea Materials Science and Engineering Program University of Colorado BoulderBoulder 80303USA

The simultaneous optimization of the bulk and surface characteristics of photoelectrodes is essential to maximize their photoelectrochemical(PEC)*** report a novel one-pot hydrothermal synthesis of textured and surface-reconstructed BiVO_(4)photoanodes(ts-BVO),achieving significant improvements in PEC water *** controlling precursor molarity and ethylene glycol(EG)addition,we developed a stepwise dual reaction(SDR)mechanism,which enables simultaneous bulk texture development and surface *** optimized CoBi/ts-BVO photoanode exhibited a photocurrent density of 4.3 mA∙cm^(−2)at 1.23 V *** hydrogen electrode(RHE)with a high Faradaic efficiency of 98%under one sun *** with nontextured BiVO_(4),the charge transport efficiency increased from 8%to 70%,whereas the surface charge transfer efficiency improved from 9%to 85%.These results underscore the critical role of both bulk and surface engineering in enhancing PEC *** findings offer a streamlined approach for improving the intrinsic properties of photoanodes in solar water splitting.

关键词： BiVO_(4) hydrothermal texture surface reconstruction ethylene glycol(EG) photoelectrochemical water splitting

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Simple chemical synthesis and isotropic negative thermal expansion in MHfF_(6)(M=Ca,Mn,Fe,and Co)

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Nano Research 2024年第3期17卷 2195-2203页

作者： Yongqiang Qiao Sen Zhang Peixian Zhang Juan Guo Andrea Sanson Xi Zhen Kaiyue Zhao Qilong Gao Jun Chen Key Laboratory of Materials Physics of Ministry of Education and School of Physics and MicroelectronicsZhengzhou UniversityZhengzhou 450052China Department of Physics and Astronomy University of PadovaPadova I-35131Italy Beijing Advanced Innovation Center for Materials Genome Engineering Department of Physical ChemistryUniversity of Science and Technology BeijingBeijing 100083China

The rapid progress of modern technologies has accelerated the prominence of thermal expansion mismatch between materials,and tunable thermal expansion materials will be a powerful safeguard against this ***,isotropic MHfF_(6)(M=Ca,Mn,Fe,and Co)compounds with tunable thermal expansion have been produced via a low-cost synthetic method and *** utilizing temperature dependent X-ray diffraction(XRD)and Raman spectroscopy,combined with first principles calculations,it was revealed that the transverse thermal vibrations of the F atoms are dominated by low-frequency phonons with negative Grüneisen parameters and are therefore the origin of the negative thermal expansion(NTE).Very interestingly,with the increase of the M atomic number,the metal…F atomic linkages become stiffer,reducing the number of vibrational modes with negative Grüneisen parameters,so that the strong NTE can be gradually adjusted to moderate NTE and to near zero thermal *** present study achieves the tunable thermal expansion in a new compound family and shed light on the internal mechanism from the perspective of lattice vibrational dynamics.

关键词： negative thermal expansion fluorides chemical synthesis nanosheet structure first principles calculations

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