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Facile growth of a heteroepitaxial layer on perovskite oxide surfaces for active and durable fuel cell cathodes

Journal of Energy Chemistry 2025年第4期103卷 1-8页

作者： Shengli Pang Yifan Song Ting Fang Xudong He Jiaxiang Qiu Shuai Ma Yaozheng Qian Gongmei Yang Hongping Li Yangyang Wan Chonglin Chen Institute for Advanced Materials School of Materials Science and Engineering Jiangsu University Department of Physics and Astronomy University of Texas at San Antonio

Polycrystalline perovskite oxide particles are promising candidates for cathode materials in solid oxide fuel ***,their limited activity and stability pose significant challenges for practical *** this study,we demonstrate a novel approach to achieve both high activity and durability in a PrBaCo2O5+δcatalyst through a simple epitaxial layer growth *** found that an amorphous precursor of the highly durable catalyst SmBa0.5Ca0.5CoCuO5+δcan spontaneously adhere to the surface of PrBaCo2O5+δ*** heat treatment,it grows along the perovskite lattice,forming a heteroepitaxial layer with just a few atomic layers *** heterostructure enhances the operational stability of PrBaCo2O5+δtransforming a 78% decrease over 100 h into a 7% *** 100 h,the power output density of the cell with the modified sample is more than 500% higher than that of unmodified PrBaCo2O5+δ.This work presents a new strategy for fabricating heteroepitaxial layers on polycrystalline ceramic catalysts and introduces a pioneering approach for developing high-performance oxygen reduction catalysts and related materials.

关键词： Cathode material Electrocatalyst Oxygen reduction reaction Perovskite oxide Solid oxide fuel cell Surface chemistry

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Investigation of decay mechanisms and associated aspects of exotic nobelium isotopes using the Skyrme energy density formalism

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Chinese physics C 2025年第3期49卷 132-142页

作者： Shubhpreet Kaur Raj Kumar Manoj K.Sharma Department of Physics and Materials Science Thapar Institute of Engineering and TechnologyPatiala 147004India

The search for heavy elements has yielded many surprises and enhanced our knowledge of nuclear synthesis and associated dynamical *** new elements and their associated isotopes have been synthesized,information concerning elements with Z≥102,remains ***,concerning the transfermium elements,the nuclear shell structure is key to ensuring nuclear ***,the shell effects have key implications on such *** experimental and theoretical investigations have been conducted to examine the reactions induced by heavy ions and the subsequent decay mechanisms in the superheavy mass *** addition,the region of transfermium elements is of great interest because of the neutron/proton shell ***,our objective is to analyze the decay mechanisms of nuclides having Z=102 nuclei,i.e.,^(248)No*and^(250)No*.An extensive study was conducted using the dynamical cluster-decay model(DCM)based on Quantum Mechanical Fragmentation Theory(QMFT).The focus was to investigate compound nucleus(CN)and non-compound nucleus(nCN)mechanisms,including fusion-fission(ff),quasi-fission(QF),and fast fission(FF).The specific isotopes of interest are^(248)No*and^(250)No*,with attention given to the role of the center-of-mass energy(E_(c.m))and angular momentum(l).The nuclear interaction potential was derived using the Skyrme energy density formalism(SEDF)with the GSkI force *** capture cross-sections were calculated using the-summed Wong *** determination of the probability of compound nucleus formation(PCN)involved a function that is dependent upon the center-of-mass *** lifetimes of the ff and QF channels were also ***,CN and nCN decay mechanisms for two isotopes of Z=102 nobelium were analyzed over the range of center-of-mass values(E_(c.m))considering the quadrupole deformationβ_(2)and optimum orientations(θ_(opt))of the decaying *** fragmentation potential,preformation probability,neck length parameter,and

关键词： super heavy nuclei Z=102 cross-sections lifetimes

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Improving wear resistance of 3D printed alumina-based ceramics via sintering temperature

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China Foundry 2025年第2期22卷 151-162页

作者： Jing-wen Sun He Li Yun-song Mu Bao-xia Mu Yan-hua Chen Paolo Colombo School of Materials Science and Engineering Xinjiang Key Laboratory of Solid State Physics and DevicesXinjiang UniversityUrumqi 830046China School of Materials Science and Engineering Xinjiang Environmental and Functional Materials Engineering Research CenterXinjiang UniversityUrumqi 830046China School of Physics Science and Technology Xinjiang UniversityUrumqi 830046China Department of Industrial Engineering University of PadovaPadova 35131Italy

Ceramic materials with intricate structures can be efficiently fabricated using stereolithography(SLA)based 3D printing technology,offering advantages over traditional *** temperature has primary effect on properties of *** study investigated the crucial sintering temperature for 3D printed ceramics to ensure the desired *** results indicate that all samples exhibit a consistent layered structure across the experimental sintering *** the sintering temperature is increased from 1,250℃ to 1,350℃,the grain's morphology changes from spherical to *** morphology analysis reveals a decrease in surface roughness at sintering temperatures above 1,350℃.Mechanical tests show improved flexural strength and stiffness as the sintering temperature *** and wear experiments demonstrate that as the sintering temperature increases from 1,450℃ to 1,550℃,the wear pattern on ceramic surfaces transitions from deep pits to shallow *** increase in sintering temperature effectively enhances the wear resistance of 3D printed alumina *** improvement plays a significant role in expanding the application field of these ceramics,prolonging the lifespan of parts,reducing production costs,enhancing performance,and promoting environmental *** this study,ceramics achieve the highest strength and best wear resistance when sintered at 1,600℃,resulting in the best overall performance.

关键词： sintering temperature friction and wear properties stereolithography alumina ceramics

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A Practical Zinc Metal Anode Coating Strategy Utilizing Bulk h-BN and Improved Hydrogen Redox Kinetics

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Energy & Environmental materials 2025年第2期8卷 63-71页

作者： Dong Il Kim Hee Bin Jeong Jungmoon Lim Hyeong Seop Jeong Min Kyeong Kim Sangyeon Pak Sanghyo Lee Geon-Hyoung An Sang-Soo Chee Jin Pyo Hong Seung Nam Cha John Hong Department of Physics Research Institute for Natural Science Hanyang University School of Materials Science and Engineering Kookmin University Department of Physics Sungkyunkwan University (SKKU) School of Electronic and Electrical Engineering Hongik University Materials Science and Engineering Kumoh National Institute of Technology Department of Energy Engineering Gyeongsang National University Nano Convergence Materials Center Korea Institute of Ceramic Engineering and Technology (KICET) Division of Nano-Scale Semiconductor Engineering Hanyang University

Achieving high-performance aqueous zinc-ion batteries requires addressing the challenges associated with the stability of zinc metal anodes,particularly the formation of inhomogeneous zinc dendrites during cycling and unstable surface *** study introduces a practical method for scattering untreated bulk hexagonal boron nitride（h-BN） particles onto the zinc anode *** cycling,stabilized zinc fills the interstices of scattered h-BN,resulting in a more favorable（002） ***,zinc dendrite formation is effectively suppressed,leading to improved electrochemical *** zinc with scattered h-BN in a symmetric cell configuration maintains stability 10 times longer than the bare zinc symmetric cell,lasting 500 ***,in a full cell configuration with α-MnO2cathode,increased H+ion activity can effectively alter the major redox kinetics of cycling due to the presence of scattered h-BN on the zinc *** shift in H+ion activity lowers the overall redox potential,resulting in a discharge capacity retention of 96.1% for 300 cycles at a charge/discharge rate of 0.5 *** study highlights the crucial role of surface modification,and the innovative use of bulk h-BN provides a practical and effective solution for improving the performance and stability.

关键词： aqueous zinc ion batteries H+ ion insertion hexagonal boron nitride scattering Zn metal anode

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Complementary self-assembled monolayers enabling improved energy level alignment in inverted perovskite solar cells

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Journal of Energy Chemistry 2025年第5期104卷 136-145页

作者： Shantao Zhang Xiaofen Jiang Xue Wang Yan Gao Tian Ao Hou Xiaoqian Teng Haolin Wang Wenjing Chen Shuang Gao Xinyu Li Ziqi Hu Xiaojun Wu Zhengguo Xiao Tao Chen Yanwu Zhu Yalin Lu Xiaocheng Zeng Zonglong Zhu Shangfeng Yang Key Laboratory of Precision and Intelligent Chemistry Collaborative Innovation Center of Chemistry for Energy Materials (iChEM) Department of Materials Science and Engineering University of Science and Technology of China Department of Chemistry and Shenzhen Research Institute City University of Hong Kong Department of Physics CAS Key Laboratory of Strongly-Coupled Quantum Matter Physics University of Science and Technology of China Department of Materials Science and Engineering City University of Hong Kong

Self-assembled monolayers(SAMs) have been commonly employed as hole-selective layers(HSLs) in inverted(p-i-n) perovskite solar cells(PSCs), and typically only a single-component SAM is applied,which plays limited role in selective hole transport. Herein, we synthesize a novel SAM,(4-(3,11-dibro mo-7H-dibenzo[c,g]carbazol-7-yl)butyl)phosphonic acid(Br-4PADBC), and apply it as a complementary component to the commonly used [2-(3,6-dimeth oxy-9H-carbazol-9-yl)ethyl]phosphonic acid(MeO-2PACz) SAM, accomplishing boosted hole transport in inverted PSCs. A series of characterizations and theoretical calculations are employed to unravel the roles of each components within the binary SAM(bi-SAM). The involvements of the non-planar dibenzo[c,g]carbazole unit and electron-withdrawing Br atoms induce larger dipole moment of Br-4PADBC than MeO-2PACz, resulting in much deeper work function of ITO and consequently improved alignment with the valence band energy level of ***, the introduced Br atoms improve the quality of perovskite crystals and help passivate defects of perovskite. On the other hand, the existence of the conventional MeO-2PACz SAM ensures the considerable conductivity of the bi-SAM and thus efficient hole extraction from the perovskite layer. As a result,inverted PSC devices based on bi-SAM HSL deliver a decent power conversion efficiency(PCE) of 24.52%as well as dramatically improved thermal and operational stabilities.

关键词： Dibenzo[c,g]carbazole Dipole moment Hole-selective layer Perovskite solar cells Self-assembled monolayer

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Enhanced photocatalytic performance of K-doped NaNbO3 correlated with structural defects, optical and polar properties

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Environmental science and Pollution Research 2025年第14期32卷 9030-9049页

作者： Nain, Rajbala Dwivedi, Rakesh Kumar Department of Physics and Materials Science and Engineering Jaypee Institute of Information Technology Noida201309 India

The swift pace of industrialization in the modern world has intensified the global energy crisis while exacerbating the challenges of water pollution, posing significant threats to the environmental sustainability and human well-being. Substantial endeavors have been undertaken to protect the environment from the detrimental impacts of methylene blue in the wastewater. This study shows the photocatalytic performance of eco-friendly K-modified NaNbO3 catalysts in the degradation of methylene blue dye. Compositions with x = 0, 0.05, 0.10, 0.15, and 0.20 have been synthesized using solid-state reaction method. The XRD patterns for all the compositions demonstrate the formation of a single-phase orthorhombic structure with Pbcm space group symmetry. Analysis of the UV–Visible spectra indicates a trend of decreasing band gap from 3.21 eV for x = 0 to 3.01 eV for x = 0.20. High-resolution XPS scans show the presence of additional Nb4+ state along with Nb5+ state for doped samples. The edges of the valence and conduction bands using XPS and UV–Visible spectra, have been determined for each of the samples. The composition with x = 0.10 has shown a maximum degradation efficiency of 96% under UV radiations (300 W Xenon lamp) that aligns with the lowest photoluminescence intensity observed for this sample. An appropriate defect model with the help of band diagrams of these compositions for MB dye degradation and a suitable electron transfer mechanism have been proposed. The scavenger test has been found to validate the role of superoxide ions in the photocatalytic degradation of MB dye. © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2025.

关键词： Sustainable development

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NJmat 2.0:User Instructions of Data-Driven Machine Learning Interface for materials science

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Computers, materials & Continua 2025年第4期83卷 1-11页

作者： Lei Zhang Hangyuan Deng Department of Internet Engineering School of Software EngineeringNanjing University of Information Science&TechnologyNanjing210044China Department of Materials Physics School of Chemistry and Materials ScienceNanjing University of Information Science&TechnologyNanjing210044China

NJmat is a user-friendly,data-driven machine learning interface designed for materials design and *** platform integrates advanced computational techniques,including natural language processing(NLP),large language models(LLM),machine learning potentials(MLP),and graph neural networks(GNN),to facili-tate materials *** platform has been applied in diverse materials research areas,including perovskite surface design,catalyst discovery,battery materials screening,structural alloy design,and molecular *** automating feature selection,predictive modeling,and result interpretation,NJmat accelerates the development of high-performance materials across energy storage,conversion,and structural ***,NJmat serves as an educational tool,allowing students and researchers to apply machine learning techniques in materials science with minimal coding *** automated feature extraction,genetic algorithms,and interpretable machine learning models,NJmat simplifies the workflow for materials informatics,bridging the gap between AI and experimental materials *** latest version(available at https://***/articles/software/NJmatML/24607893(accessed on 01 January 2025))enhances its functionality by incorporating NJmatNLP,a module leveraging language models like MatBERT and those based on Word2Vec to support materials prediction *** utilizing clustering and cosine similarity analysis with UMAP visualization,NJmat enables intuitive exploration of materials *** NJmat primarily focuses on structure-property relationships and the discovery of novel chemistries,it can also assist in optimizing processing conditions when relevant parameters are included in the training *** providing an accessible,integrated environment for machine learning-driven materials discovery,NJmat aligns with the objectives of the materials Genome Initiative and promotes broader adoption of AI techniques in materials science.

关键词： Data-driven machine learning natural language processing machine learning potential large language model

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Formation mechanism of quasiordered superstructures of electric bubbles

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Physical Review B 2025年第6期111卷 L060305-L060305页

作者： Maxim A. Makeev Suyash Rijal Yousra Nahas Sergei Prokhorenko Laurent Bellaiche Smart Ferroic Materials Center Physics Department Institute for Nano-science and Engineering University of Arkansas Fayetteville Arkansas 72701 USA Department of Materials Science and Engineering Tel Aviv University Ramat Aviv Tel Aviv 6997801 Israel

The phenomenon of spontaneous formation of quasihexagonal arrays of electric bubbles in systems of electric dipoles subjected to an external electric field bias is studied via ab initio-based simulations of ultrathin ferroelectric films. We find that the formation of such topologically nontrivial superstructures is driven by development and evolution of soft-mode triplets with equal wavelengths and eigenfrequencies. The concurrent development of these soft-modes takes place above the transition point and the soft-modes become frozen-in near the transition temperature, where frequencies of the soft modes attain a minimum value. A further gradual cooling (or heating) of the superstructures leads to an increase in the soft-mode frequencies, following a square root law around the transition point. We quantify the thermal behavior of the degree of quasihexagonal ordering and find that the dipole structure factor intensities show the same critical behavior around the transition point as the soft-mode frequencies. The critical behavior, associated with the topological changes, is consistent with the Landau theory of phase transitions.

关键词： Ferroelectric films

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Hierarchically porous 3D Y-branched carbon tube grids for high-performance filter capacitors

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science China(Technological sciences) 2025年第4期68卷 49-58页

作者： Gan CHEN Fangming HAN Guowen MENG Bingqing WEI Key Laboratory of Materials Physics and Anhui Key Laboratory of Nanomaterials and NanotechnologyInstitute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China Department of Materials Science and Engineering University of Science and Technology of ChinaHefei 230026China Department of Mechanical Engineering University of DelawareNewark DE 19716USA

The rapid development of sustainable green energy,which often generates fluctuating electrical signals,has driven the demand for high-performance filter capacitors in alternating/direct current *** bulky aluminum electrolytic capacitors with electric double-layer capacitors(EDLCs)holds promise for electronics ***,EDLCs face a trade-off between charge storage ability and ion/electron transport ***,we demonstrate three-dimensional Y-branched carbon tube(3D-YCT)grids with a hierarchically porous structure as electrodes for line-filtering *** branching patterns and positions within the 3D-YCT are precisely tailored through the nanochannels inside anodic aluminum oxide *** integrated 3D Y-branched CT arrays provide unobstructed pathways for fast frequency response and extensive surfaces for high *** resulting 3D-YCT-based EDLC achieves a desirable specific areal capacitance(C_(A))of 3.6 mF cm^(-2)with a phase angle of-80°at 120 Hz,outperforming most reported line-filtering EDLCs and demonstrating excellent line-filtering *** findings offer valuable insights for constructing miniaturized filter capacitors.

关键词： hierarchically porous structures three-dimensional Y-branched carbon tube grids fast frequency response electric double-layer capacitors AC line-filtering

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Construction of W_(1)-Zn dinuclear sites to boost nitrite electroreduction to ammonia

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Journal of Energy Chemistry 2025年第3期102卷 302-308页

作者： Zhuohang Li Ying Zhang Xiang Li Ruizhi Liang Ye Tian Ke Chu School of Materials Science and Engineering Lanzhou Jiaotong UniversityLanzhou 730070GansuChina Department of Physics College of ScienceHebei North UniversityZhangjiakou 075000HebeiChina

Electroreduction of nitrite to ammonia(NO_(2)RR)is recognized as an appealing method for achieving renewable NH_(3)production and waste NO_(2)^(-)***,monodispersed W-doped ZnO(W_(1-)ZnO)is develo ped as an efficient NO_(2)RR *** simulations and in situ spectroscopic measurements unravel that the enhanced NO_(2)RR property of W_(1)-ZnO originates from the creation of active W_(1)-Zn dinuclear sites to selectively activate NO_(2)^(-)and enhance the protonation energetics of NO_(2)^(-)to-NH_(3)pathway,whilst repelling the competing H_(2)***,W_(1)-ZnO equipped in flow cell shows an impressive NO_(2)RR performa nce with NH_(3)yield rate of 970μmol h^(-1)cm^(-2)and NH_(3)-Faradaic efficiency of 94.5%.

关键词： Electrocatalytic NO_(2)-reduction to NH3 Theoretical computations Single-atom catalysts In situ spectroscopy

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