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Pushing working voltage of nickel-rich cathode to 4.6 V by stabilizing lattice oxygen redox via spinel Li4Mn5O12 coating

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Journal of Energy Chemistry 2025年第4期103卷 692-702页

作者： Yunting Wang Gaohui Du Di Han Jiahao Deng Weihao Shi Huayu Li Yongle Wang Siyao Wang Zhan Gao Youqing Wang Shixian Chen Wenqi Zhao Qingmei Su Bingshe Xu Materials Institute of Atomic and Molecular Science Shaanxi University of Science and Technology Shanxi-Zheda Institute of Advanced Materials and Chemical Engineering Key Laboratory of Interface Science and Engineering in Advanced Materials Taiyuan University of Technology

Augmenting the working voltage is an effective way to maximize the energy density of Ni-rich layered Li[Ni0.8Co0.1Mn0.1]O2（NCM） to approach its theoretical ***,NCM suffers from structural degradation in deep delithiation state,which is often accompanied by severe surface lattice oxygen loss and transition metal dissolution,leading to restricted cycle ***,a facile and effective surfacestrengthening strategy is proposed,in which Mn（OH）2nanoshells are uniformly grown on the NCM surface as a Li+capturer and then converted to thin spinel Li4Mn5O12layers during subsequent hightemperature *** resultant Li4Mn5O12layers can enhance cathode-electrolyte interface electrochemical stability with inhibited electrolyte corrosion and accelerated Li+*** theoretical calculations confirms that the Mn-O bonds formed at the interfaces can effectively decrease the oxygen activity,thereby further inhibiting the lattice oxygen release and structural degradation caused by the irreversible phase ***,the Li4Mn5O12-coated NCM displays high capacity retention of 80.3% and 94.9% at 1 C and 5 C compared to the pristine NCM（52.5% and 10.1%） after 200 cycles and can operate stably at 2.7-4.6 V and 60℃.The spinel Li4Mn5O12-coating demonstrates an effective route to enhance the structural/electrochemical stability of NCM for next-generation advanced lithium-ion batteries.

关键词： High voltage stability Interfacial stability Li4Mn5O12 coating Ni-rich cathode

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Plastic deformation mechanism of γ-phase U–Mo alloy studied by molecular dynamics simulations

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Chinese Physics B 2025年第1期34卷 468-475页

作者： Chang Wang Peng Peng Wen-Sheng Lai Key Laboratory of Advanced Materials(MOE) School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China

Uranium–molybdenum(U–Mo) alloys are critical for nuclear power generation and propulsion because of their superior thermal conductivity, irradiation stability, and anti-swelling properties. This study explores the plastic deformation mechanisms of γ-phase U–Mo alloys using molecular dynamics(MD) simulations. In the slip model, the generalized stacking fault energy(GSFE) and the modified Peierls–Nabarro(P–N) model are used to determine the competitive relationships among different slip systems. In the twinning model, the generalized plane fault energy(GPFE) is assessed to evaluate the competition between slip and twinning. The findings reveal that among the three slip systems, the {110}<111>slip system is preferentially activated, while in the {112}<111> system, twinning is favored over slip, as confirmed by MD tensile simulations conducted in various directions. Additionally, the impact of Mo content on deformation behavior is emphasized. Insights are provided for optimizing process conditions to avoid γ → α′′ transitions, thereby maintaining a higher proportion of γ-phase U–Mo alloys for practical applications.

关键词： U-Mo alloy molecular dynamics simulation plastic deformation mechanism dislocation slip twin formation

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Deciphering and overcoming the high-voltage limitations of halide and sulfide-based all-solid-state lithium batteries

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Journal of Energy Chemistry 2025年第4期103卷 926-935页

作者： Xiang Qi Gang Wu Meng Wu Dabing Li Chao Wang Lei Gao Shichao Zhang Li-Zhen Fan Beijing Advanced Innovation Center for Materials Genome Engineering Beijing Key Laboratory for Advanced Energy Materials and Technologies University of Science and Technology Beijing School of Materials Science and Engineering Beihang University

Adopting high-voltage Ni-rich cathodes in halide and sulfide-based all-solid-state lithium batteries（ASSLBs） holds great promise for breaking through the 400 Wh ***,both cell configurations are confronted with intricate interfacial challenges in high-voltage regines（>4.5 V）,resulting in inadequate cathode utilization and premature cell ***,contrary to previous studies,coupled with LiNi0.85Co0.1Mn0.05O2cathodes,typical halide（Li2ZrCl6）-based cells at 4.5 V feature unlimited interfacial degradation and poor long cycle stability,while typical sulfide（Li6PS5Cl）-based cells feature self-limited interfacial degradation and poor initial cycle ***,this work addresses the high-voltage limitations of Li2ZrCl6and Li6PS5Cl catholyte-based cells by manipulating electrode mass fraction and tailoring interfacial composition,thereby effectively improving interfacial charge-transfer kinetics and（electro）chemical stability within *** appropriate interface design,both optimized cells at 4.5 V demonstrate remarkably increased initial discharge capacities(>195 mA h g-1at0.1 C),improved cycle stabilities（>80% after 600 cycles at 0.5 C）,and enhanced rate performances(>115 mA h g-1at 1.0 C).This work deepens our understanding of high-voltage applications for halide/sulfide electrolytes and provides generalized interfacial design strategies for advancing high-voltage ASSLBs.

关键词： All-solid-state lithium batteries Halide solid electrolytes High voltage interface design Sulfide solid electrolytes

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Temperature-sensitive Micelles as Artificial Chaperones for Insulin Protection

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Chinese Journal of Polymer science 2025年第2期43卷 350-359页

作者： Jia-Wen Chen Yan Xiao Mei-Dong Lang Shanghai Key Laboratory of Advanced Polymeric Materials Key Laboratory for Ultrafine Materials of Ministry of EducationSchool of Materials Science and EngineeringEast China University of Science and TechnologyShanghai200237China

Insulin is an essential and versatile protein taking part in the control of blood glucose levels and protein ***,under prolonged storage or high temperature stress,insulin tends to unfold and aggregate into toxic amyloid fibrils,leading to loss of physiological *** by natural chaperones,a series of temperature-sensitive polycaprolactone-based micelles were designed to prevent insulin from *** micelles were fabricated through the self-assembly of amphiphilic copolymers of methoxy poly(ethylene glycol)-poly(4-diethylformamide caprolactone-co-caprolactone)(mPEG_(17)-P(DECL-co-CL)),which had a regular spherical morphology with particle sizes of about 100 *** addition,the lower critical solution temperature(LCST)of the micelles could be tuned to 9 and 29℃by changing the ratio of DECL to *** from the temperature-sensitivity of DECL segment,the binding ability of micelles to insulin could be modulated by changing the *** LCST,micelles effectively inhibited insulin aggregation and protected it from thermal inactivation due to the strong binding ability between the hydrophobic segment DECL and *** LCST,DECL segment returned to hydrophilic and bound weakly with insulin,leading to the release of insulin and assisting in its recovery of secondary ***,these temperature-sensitive micelles provided an effective strategy for insulin protection.

关键词： Temperature-sensitive Insulin Micelles Chaperones

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Preparation of silver nanoparticles through the reduction of straw-extracted lignin and its antibacterial hydrogel

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International Journal of Minerals,Metallurgy and materials 2025年第2期32卷 504-514页

作者： Lou Zhang Shuo Li Fu Tang Jingkai Zhang Yuetong Kang Hean Zhang Lidong Li State Key Laboratory for Advanced Metals and Materials School of Materials Science and EngineeringUniversity of Science and Technology BeijingBeijing 100083China

Silver nanoparticles(Ag NPs)have attracted attention in the field of biomaterials due to their excellent antibacterial ***,the reducing and stabilizing agents used for the chemical reduction of Ag NPs are usually toxic and may cause water *** this work,Ag NPs(31.2 nm in diameter)were prepared using the extract of straw,an agricultural waste,as the reducing and stabilizing *** analysis revealed that the straw extract contained lignin,the structure of which possesses phenolic hydroxyl and methoxy groups that facilitate the reduction of silver salts into Ag *** surfaces of Ag NPs were negatively charged due to the encapsulation of a thin layer of lignin molecules that prevented their *** the prepared Ag NPs were added to the precursor solution of acrylamide,free radical polymerization was triggered without the need for extra heating or light irradiation,resulting in the rapid formation of an Ag NP-polyacrylamide composite *** inhibition zone test proved that the composite hydrogel possessed excellent antibacterial ability due to the presence of Ag *** prepared hydrogel may have potential applications in the fabrication of biomedical materials,such as antibacterial dressings.

关键词： silver nanoparticles hydrogel straw extraction antibacterial

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Temperature fields prediction for the casting process by a conditional diffusion model

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China Foundry 2025年第2期22卷 139-150页

作者： Jin-wu Kang Jing-xi Zhu Qi-chao Zhao School of Materials Science and Engineering Key Laboratory for Advanced Materials Processing TechnologyTsinghua UniversityBeijing 100084China

Deep learning has achieved great progress in image recognition,segmentation,semantic recognition and game *** this study,a latest deep learning model,a conditional diffusion model was adopted as a surrogate model to predict the heat transfer during the casting process instead of numerical *** conditional diffusion model was established and trained with the geometry shapes,initial temperature fields and temperature fields at t_(i) as the condition and random noise sampled from standard normal distribution as the *** output was the temperature field at t_(i+1).Therefore,the temperature field at t_(i+1)can be predicted as the temperature field at t_(i) is known,and the continuous temperature fields of all the time steps can be predicted based on the initial temperature field of an arbitrary 2D geometry.A training set with 3022D shapes and their simulated temperature fields at different time steps was *** accuracy for the temperature field for a single time step reaches 97.7%,and that for continuous time steps reaches 69.1%with the main error actually existing in the sand *** effect of geometry shape and initial temperature field on the prediction accuracy was investigated,the former achieves better result than the latter because the former can identify casting,mold and chill by different colors in the input *** diffusion model has proved the potential as a surrogate model for numerical simulation of the casting process.

关键词： diffusion model U-Net casting simulation heat transfer

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Sulfur doping and oxygen vacancy in In_(2)O_(3) nanotube co-regulate intermediates of CO_(2) electroreduction for efficient HCOOH production and rechargeable Zn-CO_(2) battery

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Journal of Energy Chemistry 2025年第2期101卷 474-484,I0010页

作者： Yu Li Zhengrong Xu Quanxin Guo Qin Li Rui Liu Key Laboratory of Advanced Civil Engineering Materials of Ministry of Education School of Materials Science and EngineeringTongji UniversityShanghai 201804China

By manipulating the distribution of surface electrons,defect engineering enables effective control over the adsorption energy between adsorbates and active sites in the CO_(2)reduction reaction(CO_(2)RR).Herein,we report a hollow indium oxide nanotube containing both oxygen vacancy and sulfur doping(V_o-Sx-In_(2)O_(3))for improved CO_(2)-to-HCOOH electroreduction and Zn-CO_(2)*** componential synergy significantly reduces the*OCHO formation barrier to expedite protonation process and creates a favorable electronic micro-environment for*HCOOH *** a result,the CO_(2)RR performance of Vo-Sx-In_(2)O_(3)outperforms Pure-In_(2)O_(3)and V_o-In_(2)O_(3),where V_o-S53-In_(2)O_(3)exhibits a maximal HCOOH Faradaic efficiency of 92.4%at-1,2 V *** hydrogen electrode(RHE)in H-cell and above 92%over a wide window potential with high current density(119.1 mA cm^(-2)at-1.1 V ***)in flow ***,the rechargeable Zn-CO_(2)battery utilizing V_o-S53-In_(2)O_(3)as cathode shows a high power density of 2.29 mW cm^(-2)and a long-term stability during charge-discharge *** work provides a valuable perspective to elucidate co-defective catalysts in regulating the intermediates for efficient CO_(2)RR.

关键词： CO_(2)electroreduction Oxygen vacancy Sulfur doping In_(2)0_(3) Intermediate Zn-CO_(2)battery

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Dual heterogeneous structure enabled ultrahigh strength and ductility across a broad temperature range in CrCoNi-based medium-entropy alloy

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材料科学技术（英文版） 2025年第4期207卷 46-59页

作者： Kang Tu Bo Li Zonglin Li Kaisheng Ming Shijian Zheng Tianjin Key Laboratory of Materials Laminating Fabrication and Interface Control Technology School of Materials Science and EngineeringHebei University of TechnologyTianjin 300130China

Developing alloys with exceptional strength-ductility combinations across a broad temperature range is crucial for advanced structural *** emerging face-centered cubic medium-entropy alloys(MEAs)demonstrate outstanding mechanical properties at both ambient and cryogenic *** are anticipated to extend their applicability to elevated temperatures,owing to their inherent ad-vantages in leveraging multiple strengthening and deformation ***,a dual heterostructure,comprising of heterogeneous grain structure with heterogeneous distribution of the micro-scale Nb-rich Laves phases,is introduced in a CrCoNi-based MEA through thermo-mechanical ***,a high-density nano-coherent γ'phase is introduced within the grains through isothermal aging *** superior thermal stability of the heterogeneously distributed precipitates enables the dual heterostructure to persist at temperatures up to 1073 K,allowing the MEA to maintain excellent mechan-ical properties across a wide temperature *** yield strength of the dual-heterogeneous-structured MEA reaches up to 1.2 GPa,1.1 GPa,0.8 GPa,and 0.6 GPa,coupled with total elongation values of 28.6％,28.4％,12.6％,and 6.1％at 93 K,298 K,873 K,and 1073 K,*** high yield strength primar-ily stems from precipitation strengthening and hetero-deformation-induced *** high flow stress and low stacking fault energy of the dual-heterogeneous-structured MEA promote the formation of high-density stacking faults and nanotwins during deformation from 93 K to 1073 K,and their den-sity increase with decreasing deformation *** greatly contributes to the enhanced strain-hardening capability and ductility across a wide temperature *** study offers a practical solu-tion for designing dual-heterogeneous-structured MEAs with both high yield strength and large ductility across a wide temperature range.

关键词： Medium-entropy alloy Dual heterogeneous structure Strength-ductility synergy Cryogenic temperatures Elevated temperatures

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Non-halogenated and polarized solid additives mediating the blend morphologies for efficient organic solar cells

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Journal of Energy Chemistry 2025年第4期103卷 458-464页

作者： Yuyao Xu Xinyu He Yangdan Tao Xiukun Ye Hongzheng Chen Chang-Zhi Li State Key Laboratory of Silicon and Advanced Semiconductor Materials Department of Polymer Science and Engineering Zhejiang University

The fine control of active blend morphologies is crucial to achieve efficient and stable organic solar cells(OSCs).Herein,by introducing structurally simple,non-halogenated volatile solid additives,we have demonstrated that the polar 2-naphthonitrile(2-CAN) additives help modulate the kinetics of blend morphological evolution during film *** is revealed that 2-CAN favorably interacted with acceptor moieties,and the transition from presence to absence of additives triggered the arrangement and aggregation of acceptors,hence yielding the ordered molecular stacks in the bulk heterojunction(BHJ) *** blend morphologies with fibril networks were established to improve the excitonic and charge dynamics of active blends,enabling PM6:L8-BO binary OSCs with the promising efficiency of 19.08%(with 2-CAN),which outperformed that of devices with non-polar naphthalene(NA) additives(18.18%)or without additive treatments(17.43%).Meanwhile,non-halogenated 2-CAN exhibited excellent processing features of reproducibility and versatility toward different active blends for fabricating efficient *** 2-CAN-assisted devices with robust transport layers allowed maintaining decent thermal stabilities under continuous 85°C of thermal ***,this work provides an effective strategy on tuning blend morphologies for efficient organic photovoltaics.

关键词： Morphology Non-halogen Organic solar cell Solid additive

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Hydrogen bonding evolution and efficient blue light emission in a series of Zn-based organic-inorganic hybrid metal halide crystals

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science China materials 2025年第4期68卷 1004-1011页

作者： Qi Zhang Tianwen Huang Zheyuan Liu Ya-Nan Feng Yan Yui Lingyun Li Key Laboratory of Advanced Materials Technologies International(Hong Kong Macao and Taiwan)Joint Laboratory on Advanced Materials TechnologiesCollege of Materials Science and EngineeringFuzhou UniversityFuzhou 350108China

The influence of hydrogen bonding on spectroscopic properties is one of the fundamental issues in the field of luminescent organic-inorganic hybrid metal halides(OIMHs).We design and prepare three OIMHs,namely,crystals 1,2 and 3,using 2,2′-bipyridine and ZnCl2 as starting *** crystals 1 to 3,the hydrogen bonding environment surrounding the 2,2′-bipyridinium cations gradually weakens,with both the dihedral angle and the number of hydrogen bonds around them decreasing ***,the blue emission belonging to the S1→S0 transition of the three crystals gradually increases,with crystal 3 exhibiting the strongest blue light emission and a photo-luminescence quantum yield reaching 34.10%.In crystal 1,the dense hydrogen bonding environment of the 2,2′-bipyridinium cation results in an obvious energy transfer from S1 to *** reduces the population of the S1 state,thereby leading to weaker blue light *** crystals 2 and 3,the weaker hydrogen bonding environment and smaller spatial distortion of organic cations weaken or even prevent energy transfer between S1 and T1,thereby enhancing blue light *** findings provide new insights for exploring novel luminescent OIMHs and developing more effective means of regulating their luminescence performance.

关键词： optical materials photoluminescence blue emission organic-inorganic hybrid metal halides hydrogen bonding

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