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Discovering the ultralow thermal conductive A_(2)B_(2)O_(7)-type high-entropy oxides through the hybrid knowle dge-assiste d data-driven machine learning

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Journal of Materials Science & Technology 2024年第1期168卷 131-142页

作者： Ying Zhang Ke Ren William Yi Wang Xingyu Gao Ruihao Yuan Jun Wang Yiguang Wang Haifeng Song Xiubing Liang Jinshan Li State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi’an 710072China Innovation Center NPU ChongqingChongqing 401135China Institute of Advanced Structure Technology Beijing Institute of TechnologyHaidian DistrictBeijing 100081China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Defense Innovation Institute Academy of Military Sciences of the PLA of ChinaBeijing 100071China

Lattice engineering and distortion have been considered one kind of effective strategies for discovering advanced materials.The instinct chemical flexibility of high-entropy oxides(HEOs)motivates/accelerates to tailor the target properties through phase transformations and lattice distortion.Here,a hybrid knowledge-assisted data-driven machine learning(ML)strategy is utilized to discover the A_(2)B_(2)O_(7)-type HEOs with low thermal conductivity(κ)through 17 rare-earth(RE=Sc,Y,La-Lu)solutes optimized A-site.A designing routine integrating the ML and high throughput first principles has been proposed to predict the key physical parameter(KPPs)correlated to the targetedκof advanced HEOs.Among the smart-designed 6188(5RE_(0.2))_(2)Zr_(2)O_(7)HEOs,the best candidates are addressed and validated by the princi-ples of severe lattice distortion and local phase transformation,which effectively reduceκby the strong multi-phonon scattering and weak interatomic interactions.Particularly,(Sc_(0.2)Y_(0.2)La_(0.2)Ce_(0.2)Pr_(0.2))_(2)Zr_(2)O_(7)with predictedκbelow 1.59 Wm^(−1)K^(−1)is selected to be verified,which matches well with the ex-perimentalκ=1.69 Wm^(−1)K^(−1)at 300 K and could be further decreased to 0.14 Wm^(−1)K^(−1)at 1473 K.Moreover,the coupling effects of lattice vibrations and charges on heat transfer are revealed by the cross-validations of various models,indicating that the weak bonds with low electronegativity and few bond-ing charge density and the lattice distortion(r∗)identified by cation radius ratio(r A/r B)should be the KPPs to decreaseκefficiently.This work supports an intelligent designing strategy with limited atomic and electronic KPPs to accelerate the development of advanced multi-component HEOs with proper-ties/performance at multi-scales.

关键词： high-entropy oxides Thermal conductivity Pyrochlore Key physical parameter First-Principles

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Novel high-entropy oxides for energy storage and conversion:From fundamentals to practical applications

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Green Energy & Environment 2023年第5期8卷 1341-1357页

作者： Zi-Yu Liu Yu Liu Yujie Xu Hualiang Zhang Zongping Shao Zhenbin Wang Haisheng Chen Institute of Engineering Thermophysics Chinese Academy of SciencesBeijing100190China Nanjing Institute of Future Energy System Institute of Engineering ThermophysicsChinese Academy of SciencesNanjingChina University of Chinese Academy of Sciences Beijing100049China Curtin University Australia Department of Materials Science and Engineering City University of Hong KongKowloon999077Hong KongChina Dalian National Laboratory for Clean Energy Chinese Academy of SciencesDalian116023China

high-entropy oxides(HEOs)are gaining prominence in the field of electrochemistry due to their distinctive structural characteristics,which give rise to their advanced stable and modifiable functional properties.This review presents fundamental preparations,incidental characterizations,and typical structures of HEOs.The prospective applications of HEOs in various electrochemical aspects of electrocatalysis and energy conversion-storage are also summarized,including recent developments and the general trend of HEO structure design in the catalysis containing oxygen evolution reaction(OER)and oxygen reduction reaction(ORR),supercapacitors(SC),lithium-ion batteries(LIBs),solid oxide fuel cells(SOFCs),and so forth.Moreover,this review notes some apparent challenges and multiple opportunities for the use of HEOs in the wide field of energy to further guide the development of practical applications.The influence of entropy is significant,and high-entropy oxides are expected to drive the improvement of energy science and technology in the near future.

关键词： high-entropy oxides Electrochemistry Energy storage and conversion

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high-entropy oxide-supported platinum nanoparticles for efficient hydrogen evolution reaction

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Rare Metals 2024年第4期43卷 1537-1546页

作者： Ming-Yu Fan Jia-Jun Wang Jun Zhao Hong Zhang Tian-Yi Ma Xiao-Peng Han Wen-Bin Hu School of Materials Science and Engineering Tianjin Key Laboratory of Composite and Functional Materials Key Laboratory of Advanced Ceramics and Machining Technology Tianjin University School of National University of Singapore and Tianjin University International Campus of Tianjin University School of Science RMIT University

high-entropy oxides（HEOs） are a new class of single-phase structures with unique electronic and catalytic properties;therefore,it is worthwhile to explore their applications in electrocatalysis.In this study,a Pt/（FeCoNiCrAl）3O4nanohybrid using HEO as a support was developed as an efficient catalyst for the hydrogen evolution reaction（HER）.Pt/（FeCoNiCrAl）3O4exhibited high HER activity with a low overpotential of 22 mV at10 mA·cm-2,outperforming other binary,ternary,and quaternary supports.The HER activity of Pt/（FeCoNiCrAl）3O4was higher than that of a commercial Pt/C with a significantly lower Pt loading.The catalyst exhibited good activity and long-term stability（60 h） in an electrolytic water-splitting device.This good activity can be attributed to the fact that the introduction of Pt effectively facilitates electronic interactions between Pt and the HEO.In addition,the HEO substrate was more favorable for dispersing Pt particles,optimizing the electrochemical specific surface area,and significantly reducing the charge resistance of the HER.This study extends the application of HEOs in electrocatalysis and demonstrates the promising prospects of HEOs as supports for electrocatalysts.

关键词： high-entropy oxides Hydrogen evolution reaction Nanohybrid Water electrolysis

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high-entropy Sm_(2)B_(2)O_(7)(B=Ti,Zr,Sn,Hf,Y,Yb,Nb,and Ta) oxides with highly disordered B-site cations for ultralow thermal conductivity

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Journal of Materials Science & Technology 2022年第24期119卷 182-189页

作者： Liang Xu Lei Su Hongjie Wang Hongfei Gao Pengfei Guo Min Niu Kang Peng Lei Zhuang Zhiwei Dai State Key Laboratory for Mechanical Behavior of Materials Xi’an Jiaotong UniversityXi’an 710049China

Materials with ultralow thermal conductivity and good thermal stability are of great interest in numerous applications such as energy storage and conversion devices,and thermal insulation components.In this work,a family of high-entropy Sm_(2)B_(2)O_(7)(B=Ti,Zr,Sn,Hf,Y,Yb,Nb,and Ta) oxides with highly disordered cations on the B-site has been synthesized by introducing large atomic-size mismatch,mass and charge disorder.Through tuning the composition,the high-entropy Sm_(2)B_(2)O_(7) oxides can be engineered from pyrochlore to fluorite structure,accompanied with an order-disorder transition.The pyrochlore Sm_(2)(Nb_(0.2)Sn_(0.2)Ti_(0.2)Y_(0.2)Zr_(0.2))_(2)O_(7) and fluorite Sm_(2)(Nb_(0.2)Ta_(0.2)Y_(0.2)Yb_(0.2)Zr_(0.2))_(2)O_(7) exhibit low thermal conductivities of 1.35 W·m^(-1)·K^(-1) and 1.23 W·m^(-1)·K^(-1),respectively,indicating their good thermal insulation.In addition,the high-entropy fluorite Sm_(2)(Nb_(0.2)Ta_(0.2)Y_(0.2)Yb_(0.2)Zr_(0.2))_(2)O_(7) also shows average thermal expansion coefficient of 10.2 × 10^(-6)℃^(-1) and high-temperature stability even after thermal exposure at 1600 °C in air for 30 h.These results indicate that the high-entropy Sm_(2)B_(2)O_(7)(B=Ti,Zr,Sn,Hf,Y,Yb,Nb,and Ta) can be promising candidates for thermal barrier coatings and thermally insulators.

关键词： high-entropy oxides Atomic sizes mismatch Mass and charge disorder Thermal conductivity Thermal barrier coatings materials

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P2-type layered high-entropy oxides as sodium-ion cathode materials

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Materials Futures 2022年第3期1卷 171-184页

作者： Junbo Wang Sören L Dreyer Kai Wang Ziming Ding Thomas Diemant Guruprakash Karkera Yanjiao Ma Abhishek Sarkar Bei Zhou Mikhail V Gorbunov Ahmad Omar Daria Mikhailova Volker Presser Maximilian Fichtner Horst Hahn Torsten Brezesinski Ben Breitung Qingsong Wang Institute of Nanotechnology Karlsruhe Institute of Technology(KIT)Hermann-von-Helmholtz-Platz 176344 Eggenstein-LeopoldshafenGermany Helmholtz Institute Ulm(HIU)Electrochemical Energy Storage Helmholtzstrasse 1189081 UlmGermany Joint Research Laboratory Nanomaterials-Technische Universität Darmstadt and Karlsruhe Institute of Technology(KIT) Otto-Berndt-Strasse 364206 DarmstadtGermany Leibniz Institute for Solid State and Materials Research(IFW)Dresden Helmholtzstrasse 2001069 DresdenGermany INM-Leibniz Institute for New Materials Campus D2266123 SaarbrückenGermany Department for Materials Science and Engineering Saarland UniversityCampus D2266123 SaarbrückenGermany Saarene Saarland Center for Energy Materials and SustainabilityCampus C4266123 SaarbrückenGermany Bavarian Center for Battery Technology(BayBatt) University of BayreuthUniversitätsstrasse 3095447 BayreuthGermany Department of Chemistry University of BayreuthUniversitätsstrasse 3095447 BayreuthGermany

P2-type layered oxides with the general Na-deficient composition Na_(x)TMO_(2)(x<1,TM:transition metal)are a promising class of cathode materials for sodium-ion batteries.The open Na+transport pathways present in the ... 详细信息

P2-type layered oxides with the general Na-deficient composition Na_(x)TMO_(2)(xhigh charge/discharge rates.However,a phase transition from P2 to O2 structure occurring above 4.2 V and metal dissolution at low potentials upon discharge results in rapid capacity degradation.In this work,we demonstrate the positive effect of configurational entropy on the stability of the crystal structure during battery operation.Three different compositions of layered P2-type oxides were synthesized by solid-state chemistry,Na_(0.67)(Mn_(0.55)Ni_(0.21)Co_(0.24))O_(2),Na_(0.67)(Mn_(0.45)Ni_(0.18)Co_(0.24)Ti_(0.1)Mg_(0.03))O_(2) and Na_(0.67)(Mn_(0.45)Ni_(0.18)Co_(0.18)Ti_(0.1)Mg_(0.03)Al_(0.04)Fe_(0.02))O_(2) with low,medium and high configurational entropy,respectively.The high-entropy cathode material shows lower structural transformation and Mn dissolution upon cycling in a wide voltage range from 1.5 to 4.6 V.Advanced operando techniques and post-mortem analysis were used to probe the underlying reaction mechanism thoroughly.Overall,the high-entropy strategy is a promising route for improving the electrochemical performance of P2 layered oxide cathodes for advanced sodium-ion battery applications.

关键词： P2-type layered cathode high-entropy oxides sodium-ion battery gassing behavior manganese leaching

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high-entropy oxide,(FeCoNiMnV)_(x)O,boost the oxygen evolution

ChemPhysMater

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ChemPhysMater 2024年第1期3卷 111-117页

作者： Chendong Kou Meiling Qin Wei Song Weijun Zhu Jieshu Zhou Christopher Dorma Momo Jr Hongyan Liang School of Materials Science and Engineering Tianjin UniversityTianjin 300350China CETC Deqing Huaying Electronics Co. Ltd.China

The sluggish kinetics of the oxygen evolution reaction(OER),an essential half-reaction of water splitting,lead to high OER overpotential and low energy-conversion efficiency,hampering its industrial application.Therefore,considerable attention has been paid to the development of efficient catalysts to accelerate the OER.In this study,we synthesized the high-entropy oxides[(FeCoNiMnV)_(x)O]and used them as efficient OER catalysts.A simple oil-phase method was used to synthesize(FeCoNiMnV)_(x)O.The catalytic performances of the(FeCoNiMnV)_(x)O catalysts were modified by tuning the reaction temperature.The optimized(FeCoNiMnV)_(x)O catalyst exhibited multiple elemental interactions and abundant exposed active sites,leading to an overpotential of approximately 264 mV to reach a current density of 10 mA cm^(-2) in 1 M KOH and stability of 50 h at 1000 mA cm^(-2).Thus,a highly active OER catalyst was synthesized.This study provides an efficient approach for the synthesis of high-entropy oxides.

关键词： high-entropy oxides Solvothermal method Oxygen evolution reaction Water splitting

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Tuning the melting point and phase stability of rare-earth oxides to facilitate their crystal growth from the meltv

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Journal of Advanced Ceramics 2022年第9期11卷 1479-1490页

作者： Matheus PIANASSOLA Kaden L.ANDERSON Joshua SAFIN Can AGCA Jake W.MCMURRAY Bryan C.CHAKOUMAKOS Jöerg C.NEUEFEIND Charles L.MELCHER Mariya ZHURAVLEVA Scintillation Materials Research Center The University of TennesseeKnoxville 37996USA Department of Materials Science and Engineering The University of TennesseeKnoxville 37996USA Materials Science and Technology Division Oak Ridge National LaboratoryOak Ridge 37831USA Neutron Scattering Division Oak Ridge National LaboratoryOak Ridge 37831USA Department of Nuclear Engineering The University of TennesseeKnoxville 37996USA

The challenge of growing rare-earth(RE)sesquioxide crystals can be overcome by tailoring their structural stability and melting point via composition engineering.This work contributes to the advancement of the field of crystal growth of high-entropy oxides.A compound with only small REs(Lu,Y,Ho,Yb,Er)_(2)O_(3)maintains a cubic C-type structure upon cooling from the melt,as observed via in-situ high-temperature neutron diffraction on aerodynamically levitated samples.On the other hand,a compound with a mixture of small and large REs(Lu,Y,Ho,Nd,La)_(2)O_(3)crystallizes as a mixture of a primary C-type phase with an unstable secondary phase.Crystals of compositions(Lu,Y,Ho,Nd,La)_(2)O_(3)and(Lu,Y,Gd,Nd,La)_(2)O_(3)were grown by the micro-pulling-down(mPD)method with a single monoclinic B-type phase,while a powder of(Lu,Y,Ho,Yb,Er)_(2)O_(3)did not melt at the maximum operating temperature of an iridium-rhenium crucible.The minimization of the melting point of the two grown crystals is attributed to the mismatch in cation sizes.The electron probe microanalysis reveals that the general element segregation behavior in the crystals depends on the composition.

关键词： high-entropy oxides crystallography neutron diffraction crystal growth

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A high-entropy spinel ceramic oxide as the cathode for proton-conducting solid oxide fuel cells

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Journal of Advanced Ceramics 2022年第5期11卷 794-804页

作者： Yangsen XU Xi XU Lei BI School of Resource Environment and Safety Engineering University of South ChinaHengyang 421001China Department of Materials Imperial College London SW72BPUK

A high-entropy ceramic oxide is used as the cathode for the first time for proton-conducting solid oxide fuel cells(H-SOFCs).The Fe_(0.6)Mn_(0.6)Co_(0.6)Ni_(0.6)Cr_(0.6)O_(4)(FMCNC)high-entropy spinel oxide has been successfully prepared,and the in situ chemical stability test demonstrates that the FMCNC material has good stability against CO_(2).The first-principles calculation indicates that the high-entropy structure enhances the properties of the FMCNC material that surpasses their individual components,leading to lower O_(2)adsorption energy for FMCNC than that for the individual components.The HSOFC using the FMCNC cathode reaches an encouraging peak power density(PPD)of 1052 mW·cm^(-2)at 700℃,which is higher than those of the H-SOFCs reported recently.Additional comparison was made between the high-entropy FMCNC cathode and the traditional Mn_(1.6)Cu_(1.4)O_(4)(MCO)spinel cathode without the high-entropy structure,revealing that the formation of the high-entropy material allows the enhanced protonation ability as well as the movement of the O p-band center closer to the Fermi level,thus improving the cathode catalytic activity.As a result,the high-entropy FMCNC has a much-decreased polarization resistance of 0.057Ω·cm^(2)at 700℃,which is half of that for the traditional MCO spinel cathode without the high-entropy design.The excellent performance of the FMCNC cell indicates that the high-entropy design makes a new life for the spinel oxide as the cathode for HSOFCs,offering a novel and promising route for the development of high-performance materials for H-SOFCs.

关键词： proton-conducting oxides high-entropy oxides cathode solid oxide fuel cells(SOFCs)

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Synthesis of the superfine high-entropy zirconate nanopowders by polymerized complex method

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Journal of Advanced Ceramics 2022年第1期11卷 136-144页

作者： Yangjie HAN Renwang YU Honghua LIU Yanhui CHU School of Materials Science and Engineering South China University of TechnologyGuangzhou 510641China

The high-purity and superfine high-entropy zirconate nanopowders,namely(Y_(0.25)La_(0.25)Sm_(0.25)Eu_(0.25))_(2)Zr_(2)O_(7)nanopowders,without agglomeration,were successfully synthesized via polymerized complex method at low temperatures for the first time.The results showed that the crystallinity degree,lattice strain,and particle size of the as-synthesized powders were gradually enhanced with the increase of the synthesis temperature from 800 to 1300℃.The as-synthesized powders involved fluorite phase in the range of 800-1200℃while they underwent the phase evolution from fluorite to pyrochlore at 1300℃.It is worth mentioning that the as-synthesized powders at 900℃are of the highest quality among all the as-synthesized powders,which is due to the fact that they not only possess the particle size of 11 nm without agglomeration,but also show high purity and good compositional uniformity.

关键词： high-entropy oxides zirconates nanopowders polymerized complex method

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