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A molecular dynamics simulation route towards Eu-doped multi-component transparent spectral conversion glass-ceramics

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Journal of Rare Earths 2025年第1期43卷 146-152,I0006页

作者： Xiuxia Xu Chenhao Wang Di Wang Wenyan Zheng Zhiyu Liu Jincheng Du Xusheng Qiao Xianping Fan Zhiyu Wang Guodong Qian State Key Laboratory of Silicon materials School of Materials Science and EngineeringZhejiang UniversityHangzhou310027China State Key Laboratory of Silicon materials MOE Key Laboratory of Macromolecular Synthesis and FunctionalizationDepartment of Polymer Science and EngineeringZhejiang UniversityHangzhou310027China department of materials science and engineering University of North TexasDentonTX76203-5017USA

Eu^(2+)doped fluorosilicate glass-ceramics containing BaF_(2) nanocrystals have high potential as spectral conversion materials for organic solar ***,it is difficult to realize the efficient design of BaF_(2):Eu^(2+)doped fluorosilicate glass and to vividly observe the glass microstructure in experiment through traditional trial-and-error glass preparation ***_(2):Eu^(2+)doped fluorosilicate glassceramics with high transparency,and high photoluminescence(PL)performance were predicted,designed and prepared via molecular dynamics(MD)simulation *** MD simulation prediction,self-organized nanocrystallization was realized to inhibit the abnormal growth of nanocrystals due to[AlO_(4)]tetrahedra formed in the fluoride-oxide *** introduction of NaF reduces the effective phonon energy of the glass because Na+will prompt Al^(3+)to migrate from the fluoride phase to the silicate phase and *** local environment of Eu^(2+)is optimized by predicting the doping concentration of EuF_(3) and 2 mol%EuF3 is the best concentration in this ***-ceramics sample GC2Eu as spectral conversion layer was successfully applied on organic solar cells to obtain more available visible phonons with a high photoelectric conversion efficiency(PCE).This work confirms the guidance of molecular dynamics simulation methods for fluorosilicate glasses design.

关键词： Molecular dynamics simulation Fluorosilicateglass Spectral conversion Organic solarcell Rareearths

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Comprehensive review of advances in machine-learning-driven optimization and characterization of perovskite materials for photovoltaic devices

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Journal of Energy Chemistry 2025年第2期101卷 298-323页

作者： Bonghyun Jo Wenning Chen Hyun Suk Jung School of Advanced materials science and engineering Sungkyunkwan University SKKU Institute of Energy science and Technology (SIEST) Sungkyunkwan University department of Future Energy engineering Sungkyunkwan University

Perovskite solar cells(PSCs) have developed rapidly,positioning them as potential candidates for nextgeneration renewable energy ***,conventional trial-and-error approaches and the vast compositional parameter space continue to pose challenges in the pursuit of exceptional performance and high stability of perovskite-based *** increasing demand for novel materials in optoelectronic devices and establishment of substantial databases has enabled data-driven machinelearning(ML) approaches to swiftly advance in the materials *** review succinctly outlines the fundamental ML procedures,techniques,and recent breakthroughs,particularly in predicting the physical characteristics of perovskite ***,it highlights research endeavors aimed at optimizing and screening materials to enhance the efficiency and stability of ***,this review highlights recent efforts in using characterization data for ML,exploring their correlations with material properties and device performance,which are actively being researched,but they have yet to receive significant ***,we provide future perspectives,such as leveraging Large Language Models(LLMs) and text-mining,to expedite the discovery of novel perovskite materials and expand their utilization across various optoelectronic fields.

关键词： Characterization Data-driven machine learning Perovskite materials Perovskite solar cell

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Multi-wavelength plasmonic optoelectronic memristor for reconfigurable logic operations and mixed-color pattern recognition

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science China(Information sciences) 2025年第2期68卷 5-14页

作者： Jiaqi HAN Zhuangzhuang LI Tao ZENG Xuanyu SHAN Riya SU Ya LIN Zhongqiang WANG Xiaoning ZHAO Shencheng FU Haiyang XU Yichun LIU Key Laboratory for UV Light-Emitting materials and Technology (Northeast Normal University) Ministry of Education department of materials science and engineering National University of Singapore

Optoelectronic memristors have emerged as promising hardware platforms for highly efficient image perception owing to their low crosstalk, fast response, and low power consumption. However, the development of optoelectronic memristors with multi-wavelength recognition capabilities remains constrained by the limitations of their inherent bandgap. In this work, a multi-wavelength-modulated optoelectronic memristor that operates based on the localized surface plasmon resonance effect is developed using silver（Ag）-titanium dioxide（TiO2）/polymethyl methacrylate（PMMA） nanocomposites. The SET voltage can be gradually reduced by modulating the optical wavelength of visible irradiation. On this basis, reconfigurable IMP and False logic operations have been implemented in the memristive logic circuit. The neuromorphic visual preprocessing and recognition function for mixed-color patterns is demonstrated based on wavelength-dependent resistive switching behaviors. The proposed optoelectronic memristor enables high-density storage and in-memory computing.

关键词： optoelectronic memristor localized surface plasmon resonance multi-wavelength resistive switching color pattern recognition

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Biomimetic proton pocket and effective interfacial modulation for zinc metal anodes

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science China Chemistry 2025年第2期68卷 526-535页

作者： Qi Dong Qingshun Nian Xuan Luo Jiajia Fan Jinyu Jiang Zhuangzhuang Cui Digen Ruan Xiaodi Ren Hefei National Research Center for Physical sciences at the Microscale CAS Key Laboratory of Materials for Energy ConversionDepartment of Materials Science and EngineeringUniversity of Science and Technology of ChinaHefei 230026China

Rechargeable aqueous zinc batteries(RAZBs)offer a promising solution for large-scale energy storage due to the abundance,low cost,and safety of ***,practical applications are hindered by Zn anode instability,dendrite growth,and hydrogen evolution reactions(HER).Chaotropic Zn(ClO_(4))2 electrolytes are favorable for low-temperature operations but exacerbate these issues due to their high acidity,leading to severe Zn corrosion and layered double hydroxide *** propose a biomimetic strategy using methylguanidoacetic acid(creatine)as a low-cost,eco-friendly additive to address these *** acts as a proton pocket to finely tune the pH of acidic Zn(ClO_(4))2 electrolytes for suppressing HER and stabilizing the Zn ***,the formed creatinine cations adsorb on the Zn surface,promoting highly controlled Zn deposition with a preferred(002)*** approach significantly enhances battery cycling performance,with Zn||Zn cells demonstrating extended cycling stability at both low and high current ***||Cu cells exhibited improved Coulombic efficiency over thousands of cycles,indicating highly reversible Zn plating/***,stable cell operations were realized at the temperature as low as−35℃ without electrolyte *** findings highlight the potential of biomimetic proton regulation and interfacial modulation for improving the stability and reversibility of Zn plating/stripping in RAZBs.

关键词： zinc metal anode dendrite suppression interfacial modulation proton-triggered cyclization Zn(ClO_(4))2 electrolyte

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Microstructural evolution during tempering process and mechanical properties of Cr-Ni-Mo-V/Nb high strength steel

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Journal of Iron and Steel Research International 2025年第1期32卷 270-281页

作者： Zi-wei Lv Jing Fan Rui Wang Zhi-qiang Yu Yan Kang Yong Hu Lei-feng Tuo Jürgen Eckert Zhi-jie Yan School of materials science and engineering North University of ChinaTaiyuan 030051ShanxiChina Shanxi Key Laboratory of Advanced Metal materials for Special Environments North University of ChinaTaiyuan 030051ShanxiChina School of materials science and engineering Taiyuan University of Science and TechnologyTaiyuan 030024ShanxiChina Erich Schmid Institute of materials science Austrian Academy of SciencesLeoben 8700Austria department of materials science Chair of Materials PhysicsMontanuniversitat LeobenLeoben 8700Austria

High strength steels exhibit superior mechanical properties due to the unique microstructure,which successfully solves the drawback of the inevitable strength-toughness trade-off that occurs in traditional *** we investigated the effect of matrix and precipitates on mechanical properties of Cr-Ni-Mo-V/Nb steel after water quenching and tempering(150-500℃).The results showed that the microstructure of the present steel is noticeably tuned by changing the tempering *** excellent combination of strength(a yield strength of 1308 MPa with a total elongation of 8.2%)and toughness(Charpy V-notch impact toughness of 40.5 J/cm^(2))is obtained upon tempering at 200℃.This is attributed to the lath martensite containing high dislocation density,the martensite-twin substructure,and the strengthening effects of the precipitated needle-likeε-carbides and spherical VC *** acicularε-carbides are replaced by the rod-shaped Fe_(3)C at the tempering temperature of 350℃,resulting in the remarkable deterioration in strength,hardness,and *** carbides formed at a tempering temperature of 500℃ are beneficial to the enhancement of the elongation and toughness,but the strength decreases due to the matrix softening caused by the recovery of dislocation.

关键词： High strength steel Tempering Microstructure Carbide Mechanical property

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Metallized polymer current collector as “stress acceptor” for stable micron-sized silicon anodes

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Journal of Energy Chemistry 2025年第2期101卷 786-794页

作者： Ziyi Cao Haoteng Sun Yi Zhang Lixia Yuan Yaqi Liao Haijin Ji Shuaipeng Hao Zhen Li Long Qie Yunhui Huang State Key Laboratory of Material Processing and Die & Mold Technology School of Materials Science and Engineering Huazhong University of Science and Technology department of Chemistry Brown University

Micron-sized silicon（μSi） is a promising anode material for next-generation lithium-ion batteries due to its high specific capacity,low cost,and abundant ***,the volume expansion that occurs during cycling leads to the accumulation of undesirable stresses,resulting in pulverization of silicon microparticles and shortened lifespan of the ***,a composite film of Cu-PET-Cu is proposed as the current collector（CC） for μSi anodes to replace the conventional Cu ***-PET-Cu CC is prepared by depositing Cu on both sides of a polyethylene terephthalate（PET） *** PET layer promises good ductility of the film,permitting the Cu-PET-Cu CC to accommodate the volumetric changes of silicon microparticles and facilitates the stress release through ductile *** a result,the μSi electrode with Cu-PET-Cu CC retains a high specific capacity of 2181 mA h g-1,whereas the μSi electrode with Cu CC（μSi/Cu） exhibits a specific capacity of 1285 mA h g-1after 80 *** stress relieving effect of CuPET-Cu was demonstrated by in-situ fiber optic stress monitoring and multi-physics *** work proposes an effective stress relief strategy at the electrode level for the practical implementation of μSi anodes.

关键词： Electrode design Metallized polymer current collector Micron-sized Si anodes Stress relieving

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Tailoring BaCe0.7Zr0.1(Dy0.1|Yb0.1)0.2O3-δ electrolyte through strategic Cu doping for low temperature proton conducting fuel cells:Envisioned theoretically and experimentally

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Journal of Energy Chemistry 2025年第2期101卷 692-701页

作者： Zaheer Ud Din Babar Muhammad Bilal Hanif Yan'an Li Wan-Ting Wang Hanchen Tian Cheng-Xin Li State Key Laboratory for Mechanical Behavior of materials School of Materials Science and Engineering Xi'an Jiaotong University department of Inorganic Chemistry Faculty of Natural Sciences Comenius University Bratislava

This study addresses the challenge of high sintering temperatures in proton-conducting fuel cells（PCFCs）with BaCeO3-doped *** demonstrate that 1 mol% copper（Cu） doping at the B-site of BaCe0.7Zr0.1(Dy0.1|Yb0.1)0.2O3-δ（BCZDYb） improves sintering behavior,enabling densification at1400℃.However,Cu doping disrupts stoichiometry,creating barium vacancies and reducing protonaccepting cations,affecting overall *** mechanism is confirmed through density functional theory（DFT） calculations and various experimental techniques,including crystal structure analysis using X-ray diffraction（XRD） and morphology and elemental analysis via field emission scanning electron microscopy（FESEM） and energy-dispersive X-ray spectroscopy（EDS）.Electrochemical measurements are performed using the electrochemical impedance spectroscopy（EIS）.The ionic conductivity of1 mol% Cu-doped BCZDYb（BCZDYb-1） is 1.49×10-2S cm-1at 650℃,which is～3.58 times higher than that of BCZDYb sintered at 1200℃.The BCZDYb-1 exhibits ～16 times higher grain boundary conductivity when sintered at 1400℃,compared to undoped *** single cell employing BCZDYb-1 as the electrolyte achieved a power density of ～606 mW cm-2at 550℃.These results indicate that a controlled amount of Cu doping can enhance densification while maintaining high ionic co nductivity,making it suitable for practical applications in PCFCs operating at lower temperatures.

关键词： BaCe0.7Zr0.1(Dy0.1|Yb0.1)0.2O3−δ (BCZDYb) Cu-doping Densification Electrical conductivity Proton conducting fuel cells (PCFCs) Sintering

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High-throughput screening of CO_(2) cycloaddition MOF catalyst with an explainable machine learning model

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Green Energy & Environment 2025年第1期10卷 132-138页

作者： Xuefeng Bai Yi Li Yabo Xie Qiancheng Chen Xin Zhang Jian-Rong Li Beijing Key Laboratory for Green Catalysis and Separation and department of Chemical engineering College of Materials Science&EngineeringBeijing University of TechnologyBeijing100124China

The high porosity and tunable chemical functionality of metal-organic frameworks(MOFs)make it a promising catalyst design ***-throughput screening of catalytic performance is feasible since the large MOF structure database is *** this study,we report a machine learning model for high-throughput screening of MOF catalysts for the CO_(2) cycloaddition *** descriptors for model training were judiciously chosen according to the reaction mechanism,which leads to high accuracy up to 97%for the 75%quantile of the training set as the classification *** feature contribution was further evaluated with SHAP and PDP analysis to provide a certain physical understanding.12,415 hypothetical MOF structures and 100 reported MOFs were evaluated under 100℃ and 1 bar within one day using the model,and 239 potentially efficient catalysts were *** them,MOF-76(Y)achieved the top performance experimentally among reported MOFs,in good agreement with the prediction.

关键词： Metal-organic frameworks High-throughput screening Machine learning Explainable model CO_(2)cycloaddition

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Atomically precise M-N-C electrocatalysts for oxygen reduction:Effects of inter-site distance,metal-metal interaction,coordination environment,and spin states

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Journal of Energy Chemistry 2025年第2期101卷 132-155页

作者： Junfeng Huang Saira Ajmal Anuj Kumar Jianwen Guo Mohammed Mujahid Alam Abdullah G.Al-Sehemi Ghulam Yasin School of Mechanical engineering Dongguan University of Technology Nano-Technology Research Laboratory Department of Chemistry GLA University department of Chemistry College of Science King Khalid University School of Environmental science and engineering Tianjin University State Key Laboratory of Chemical Resource engineering College of Materials Science and Engineering Beijing University of Chemical Technology

Inspired by molecular catalysts,researchers developed atomically precise nitrogen-coordinated single or dual metal sites imbedded in graphitized carbon（M-N-C） to fully utilize metallic sites for *** catalysts performed remarkably well in the electrocatalytic oxygen reduction reaction（ORR） due to their distinct coordination and electrical structures,Nonetheless,their maximum efficacy in practical applications has yet to be *** agenda identifies tailoring the coordination environment,spin states,intersite distance,and metal-metal interaction as innovative approaches to regulate the ORR performance of these ***,it is necessary to undertake a precise assessment of these methodologies and the knowledge obtained to be implemented in the design of future M-N-C catalysts for ***,this review aims to analyze recent progress in M-N-C ORR catalysts,emphasizing their innovative engineering with aspects such as alteration in intersite distance,metal-metal interaction,coordination environment,and spin ***,we critically discuss how to logically monitor the atomic structure,local coordination,spin,and electronic states of M-N-C catalysts to modulate their ORR *** have also highlighted the challenges associated with M-N-C catalysts and proposed suggestions for their future design and fabrication.

关键词： Activity descriptors Electrocatalysis M-N-C electrocatalysts ORR Spin states

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“One stone, two birds”: Salt template enabling porosity engineering and single metal atom coordinating toward high-performance zinc-ion capacitors

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Journal of Energy Chemistry 2025年第1期100卷 637-645页

作者： Chunliu Zhu Huanyu Liang Ping Li Chenglong Qiu Jingyi Wu Jingwei Chen Weiqian Tian Yue Zhu Zhi Li Huanlei Wang School of materials science and engineering Ocean University of ChinaQingdao 266100ShandongChina department of Chemical and materials engineering University of AlbertaAlberta T6G 2V4EdmontonCanada

Zinc-ion hybrid capacitors (ZIHCs) have received increasing attention as energy storage devices owing to their low cost,high safety,and environmental ***,their progress has been hampered by low energy and power density,as well as unsatisfactory long-cycle stability,mainly due to the lack of suitable electrode *** this context,we have developed manganese single atoms implanted in nitrogen-doped porous carbon nanosheets (MnSAs/NCNs) using a metal salt template method as cathodes for *** metal salt serves a dual purpose in the synthesis process:It facilitates the uniform dispersion of Mn atoms within the carbon matrix and acts as an activating agent to create the porous *** applied in ZIHCs,the MnSAs/NCNs electrode demonstrates exceptional performance,including a high capacity of 203 m Ah g^(-1),an energy density of 138 Wh kg^(-1)at 68 W kg^(-1),and excellent cycle stability with 91%retention over 10,000 *** calculations indicate that the introduced Mn atoms modulate the local charge distribution of carbon materials,thereby improving the electrochemical *** work demonstrates the significant potential of carbon materials with metal atoms in zinc-ion hybrid capacitors,not only in enhancing electrochemical performance but also in providing new insights and methods for developing high-performance energy storage devices.

关键词： Zinc ion hybrid capacitors Cathodes Carbon materials Heteroatoms Single atoms

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