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Roadmap for rechargeable batteries:present and beyond

Science China Chemistry 2024年第1期67卷 13-42页

作者： Sen Xin Xu Zhang Lin Wang Haijun Yu Xin Chang Yu-Ming Zhao Qinghai Meng Pan Xu Chen-Zi Zhao Jiahang Chen Huichao Lu Xirui Kong Jiulin Wang Kai Chen Gang Huang Xinbo Zhang Yu Su Yao Xiao Shu-Lei Chou Shilin Zhang Zaiping Guo Aobing Du Guanglei Cui Gaojing Yang Qing Zhao Liubing Dong Dong Zhou Feiyu Kang Hu Hong Chunyi Zhi Zhizhang Yuan Xianfeng Li Yifei Mo Yizhou Zhu Dongfang Yu Xincheng Lei Jianxiong Zhao Jiayi Wang Dong Su Yu-Guo Guo Qiang Zhang Jun Chen Li-Jun Wan CAS Key laboratory of Molecular Nanostructure and Nanotechnology CAS Research/Education Center for Excellence in Molecular SciencesBeijing National Laboratory for Molecular Sciences(BNLMS)Institute of ChemistryChinese Academy of Sciences(CAS)Beijing 100190China University of Chinese Academy of Sciences.beijing 100049 China Institute of Advanced Battery Materials and Devices Faculty of Materials and ManufacturingBeijing University of TechnologyBeijing 100124China Key laboratory of Advanced Functional Materials Ministry of EducationBeijing University of TechnologyBeijing 100124China beijing Key laboratory of Green Chemical Reaction Engineering and Technology Department of Chemical EngineeringTsinghua UniversityBeijing 100084China State Key laboratory of Chemistry and Utilization of Carbon-Based Energy Resources College of ChemistryXinjiang UniversityUrumqi 830046China Department of Chemical Engineering Shanghai Jiao Tong UniversityShanghai 200240China State Key laboratory of Rare Earth Resource Utilization Changchun Institute of Applied ChemistryChangchun 130022China Institute for Carbon Neutralization College of Chemistry and Materials EngineeringWenzhou UniversityWenzhou 325035China School of Chemical Engineering and Advanced Materials The University of AdelaideAdelaide 5000Australia Qingdao Industrial Energy Storage Research Institute Qingdao Institute of Bioenergy and Bioprocess TechnologyChinese Academy of SciencesQingdao 266101China Frontiers Science Center for New Organic matter Key Laboratory of Advanced Energy Materials Chemistry(Ministry of Education)College of ChemistryNankai UniversityTianjin 300071China College of Chemistry and Materials Science Jinan UniversityGuangzhou 511443China Tsinghua Shenzhen International Graduate School Tsinghua UniversityShenzhen 518055China Department of Materials Science and Engineering City University of Hong KongHong Kong 999077China Division of Energy Storage Dalian National Laboratory for Clean Energy(DNL)Dalian Institute of Chem

Rechargeable batteries currently hold the largest share of the electrochemical energy storage market,and they play a major role in the sustainable energy transition and industrial decarbonization to respond to global climate *** to the increased popularity of consumer electronics and electric vehicles,lithium-ion batteries have quickly become the most successful rechargeable batteries in the past three decades,yet growing demands in diversified application scenarios call for new types of rechargeable *** efforts are made to developing the next-generation post-Li-ion rechargeable batteries,which include,but are not limited to solid-state batteries,lithium–sulfur batteries,sodium-/potassium-ion batteries,organic batteries,magnesium-/zinc-ion batteries,aqueous batteries and flow *** the great achievements,challenges persist in precise understandings about the electrochemical reaction and charge transfer process,and optimal design of key materials and interfaces in a *** roadmap tends to provide an overview about the current research progress,key challenges and future prospects of various types of rechargeable *** computational methods for materials development,and characterization techniques will also be discussed as they play an important role in battery research.

关键词： energy storage rechargeable batteries battery materials electrochemistry

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具有高阶范霍夫奇点的自选轨道耦合体系中的鲁棒拓扑超导（英文）

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Science Bulletin 2024年第3期 319-324页

作者：韩欣龙占俊张富春胡江平吴贤新 Kavli Institute for Theoretical Sciences University of Chinese Academy of Sciences beijing national laboratory for condensed matter physics and Institute of physics Chinese Academy of Sciences School of Physical Sciences University of Chinese Academy of Sciences CAS Key laboratory of Theoretical physics Institute of Theoretical Physics Chinese Academy of Sciences

Van Hove singularities in proximity to the Fermi level promote electronic interactions and generate diverse competing instabilities. It is also known that a nontrivial Berry phase derived from spin–orbit coupling can introduce an intriguing decoration into the interactions and thus alter correlated phenomena. However, it is unclear how and what type of new physics can emerge in a system featured by the interplay between van Hove singularities(VHSs) and the Berry phase. Here, based on a general Rashba model on the square lattice, we comprehensively explore such an interplay and its significant influence on the competing electronic instabilities by performing a parquet renormalization group analysis. Despite the existence of a variety of comparable fluctuations in the particle–particle and particle-hole channels associated with higher-order VHSs, we find that the chiral p ± ip pairings emerge as two stable fixed trajectories within the generic interaction parameter space, namely the system becomes a robust topological superconductor. The chiral pairings stem from the hopping interaction induced by the nontrivial Berry phase. The possible experimental realization and implications are discussed. Our work sheds new light on the correlated states in quantum materials with strong spin–orbit coupling(SOC) and offers fresh insights into the exploration of topological superconductivity.

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Electric Field-Induced Fluid Velocity Field Distribution in DNA Solution

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Chinese physics Letters 2008年第10期25卷 3818-3821页

作者：张凌云王鹏业 laboratory of soft matter physics Beijing National Laboratory for Condensed Matter Physics Institute of Physics Beijing 100190

We present an analytical solution for fluid velocity field distribution of polyelectrolyte DNA. Both the electric field force and the viscous force in the DNA solution are considered under a suitable boundary condition. The solution of electric potential is analytically obtained by using the linearized Poisson-Boltzmann equation. The fluid velocity along the electric field is dependent on the cylindrical radius and concentration. It is shown that the electric field-induced fluid velocity will be increased with the increasing cylindrical radius, whose distribution also varies with the concentration

关键词： the power-law exponents precipitation durative abrupt precipitation change

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La_(0.67)Sr_(0.33)MnO_(3)薄膜相图的轨道弹性调控

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Science China Materials 2024年第2期67卷 619-628页

作者：高昂张庆华刘倬卉孟繁琦尚彤彤尼浩黄河意杜剑宇李欣岩于搏涛苏东金奎娟葛琛吉彦舟王博余倩张泽陈龙庆谷林南策文 beijing national Center for Electron Microscopy and laboratory of Advanced Materials School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China beijing national laboratory for condensed matter physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China State Key of laboratory of New Ceramics and Fine Processing School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China College of Science China University of Petroleum(East China)Qingdao 266580China Materials Research Institute and Department of Materials Science and Engineering The Pennsylvania State UniversityUniversity ParkPA16802 USA School of Materials Science and Engineering Zhejiang UniversityHangzhou 312227China

过渡金属氧化物具有丰富的功能性,但其错综复杂的内部自由度对相图绘制和结构设计提出了挑战.本文中,我们引入了描述相图物理起源的轨道能级序(ELO),并通过对La_(0.67)Sr_(0.33)MnO_(3)(LSMO)氧化物的研究证明了其在相图预测中的有效性... 详细信息

过渡金属氧化物具有丰富的功能性,但其错综复杂的内部自由度对相图绘制和结构设计提出了挑战.本文中,我们引入了描述相图物理起源的轨道能级序(ELO),并通过对La_(0.67)Sr_(0.33)MnO_(3)(LSMO)氧化物的研究证明了其在相图预测中的有效性.结合DFT计算和实验,我们构建了氧含量和应变关联的LSMO相图,结果表明LSMO结构稳定性与ELO密切相关.据此发现了一种由ELO演化而产生的四倍氧有序相.最后,我们提出了描述轨道分裂程度的轨道弹性定律,阐明了ELO演化的起源,助力功能氧化物的设计.这项研究拓宽了材料科学领域的性能调控手段,并为从轨道角度预测相图提供了思路.

关键词： phase diagram orbital energy level orbital elasticity law structural design La_(0.67)Sr_(0.33)MnO_(3)films

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Predicting structure-dependent Hubbard U parameters via machine learning

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Materials Futures 2024年第2期3卷 161-169页

作者： Guanghui Cai Zhendong Cao Fankai Xie Huaxian Jia Wei Liu Yaxian Wang Feng Liu Xinguo Ren Sheng Meng Miao Liu beijing national laboratory for condensed matter physics Institute of PhysicsChinese Academy of SciencesBeijing 100190People’s Republic of China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100190People’s Republic of China Songshan Lake Materials laboratory DongguanGuangdong 523808People’s Republic of China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049People’s Republic of China Tencent AI Lab TencentShenzhen 518057People’s Republic of China Department of Materials Science and Engineering University of UtahSalt Lake CityUT 84112United States of America

DFT+U is a widely used treatment in the density functional theory(DFT)to deal with correlated materials that contain open-shell elements,whereby the quantitative and sometimes even qualitative failures of local and semi-local approximations can be corrected without much computational ***,finding appropriate U parameters for a given system and structure is non-trivial and computationally intensive,because the U value has generally a strong chemical and structural *** this work,we address this issue by building a machine learning(ML)model that enables the prediction of material-and structure-specific U values at nearly no computational *** Mn–O system as an example,the ML model is trained by calibrating DFT+U electronic structures with the hybrid functional results of more than 3000 *** model allows us to determine an accurate U value(MAE=0.128 eV,R^(2)=0.97)for any given Mn–O *** analysis reveals that M–O bond lengths are key local structural properties in determining the U *** approach of the ML U model is universally applicable,to significantly expand and solidify the use of the DFT+U method.

关键词： DFT+U machine learning Bayesian optimization

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Taming heat with tiny pressure

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The Innovation 2024年第2期5卷 70-78页

作者： Kun Zhang Zhe Zhang Hailong Pan Haoyu Wang Xueting Zhao Ji Qi Zhao Zhang Ruiqi Song Chenyang Yu Biaohong Huang Xujing Li Huaican Chen Wen Yin Changlong Tan Weijin Hu Michael Wüubbenhorst Jiangshui Luo Dehong Yu Zhidong Zhang Bing Li Shenyang national laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016China laboratory for soft matter and Biophysics Department of Physics and AstronomyKU Leuven3001 LeuvenBelgium Institute of High Energy physics Chinese Academy of SciencesBeijing 100049China Spallation Neutron Source Science Center Dongguan 523803China College of Materials Science and Engineering Sichuan UniversityChengdu 610064China School of Materials Science and Chemical Engineering Harbin University of Science and TechnologyHarbin 150080China Australian Nuclear Science and Technology Organisation Lucas HeightsNSW 2234Australia

Heat is almost *** electricity,which can be easily manipulated,the current ability to control heat is still highly limited owing to spontaneous thermal dissipation imposed by the second law of *** illumination and pressure have been used to switch endothermic/exothermic responses of materials via phase transitions;however,these strategies are less cost-effective and ***,we spectroscopically demonstrate the glassy crystal state of 2-amino-2-methyl-1,3-propanediol(AMP)to realize an affordable,easily manageable approach for thermal energy *** supercooled state of AMP is so sensitive to pressure that even several megapascals can induce crystallization to the ordered crystal,resulting in a substantial temperature increase of 48 K within 20 ***,we demonstrate a proof-of-concept device capable of programable heating with an extremely high work-to-heat conversion effi-ciency of*** delicate and efficient tuning of heat may remarkably facilitate rational utilization of waste heat.

关键词： illumination thermal rational

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多尺度有序结构碲化铋在微型热电器件中的应用

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Science Bulletin 2024年第3期69卷 295-298页

作者：刘求林卢艳东朱航天钱鑫杨荣贵赵怀周 beijing national laboratory for condensed matter physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100049China Optical Access Network Hardware Development Department Huawei Technologies Co.Ltd.Shenzhen 226236China School of Energy and Power Engineering Huazhong University of Science and TechnologyWuhan 430074China

Thermoelectric devices allow direct conversion between electricity and heat,which include thermoelectric generators(TEGs)and thermoelectric coolers(TECs)based on the Seebeck and Peltier effects,respectively[1].Despite suffering from low energy conversion efficiency,thermoelectric devices have played an irreplaceable role in space exploration and solid-state cooling due to their advantages of compactness,fast response,and absence of moving parts and *** particular,near-room temperature(250–400 K)TECs play a key role in the precise temperature control of lidar.

关键词： replace precise absence

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Growth of Pb S nanoclusters on specific sites of programmed oligodeoxynucleotides

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Chinese physics B 2015年第1期24卷 398-403页

作者：陆颖滕翠娟李颖王惠徐春华胡书新李明 beijing national laboratory for condensed matter physics and Key laboratory of soft matter physics Institute of PhysicsChinese Academy of Sciences

We develope a method to synthesize Pb S nanoclusters（NCs） using guanine-containing oligodeoxynucleotides（ODNs）as templates. The NCs on the ODNs are ultra small（ranging from ～ 0.5 nm to 2.1 nm） and luminescent in the visible region. They are characterized by photoluminescence（PL） spectra, transmission electron microscopy（TEM）, and X-ray powder diffraction（XRD）. The ODN–NC complexes can be used as customer-designed fluorophores which do not have the problem of multiple conjugations. The same method enables us to fabricate Pb S quantum dot molecules and connect them into nanowires, expanding their potential applications in molecule electronics and quantum computing.

关键词： Pb S nanoclusters quantum dot molecules oligodeoxynucleotides photoluminescence

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Effective temperature and fluctuation-dissipation theorem in athermal granular systems:A review

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Chinese physics B 2014年第7期23卷 73-78页

作者：陈琼厚美瑛 Key laboratory of soft matter physics Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of Sciences

The definition and the previous measurements of a dynamics-relevant temperature-like quantity in granular media are reviewed for slow and fast particle systems. Especially, the validity of the fluctuation-dissipation theorem in such an athermal system is explored. Experimental evidences for the fluctuation-dissipation theorem relevant effect temperature support the athermal statistical mechanics, which has been widely explored in recent years by physicists. Difficulties encountered in defining temperature or establishing thermodynamics or statistical mechanics in non-equilibrium situations are discussed.

关键词： granular systems fluctuation-dissipation relation non-equilibrium thermodynamics

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An intermediate state of T7 RNA polymerase provides another pathway of nucleotide selection

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Chinese physics B 2017年第10期26卷 12-27页

作者：王展峰刘玉如王鹏业谢平 Key laboratory of soft matter physics Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of Science

Phage T7 RNA polymerase is a single-subunit transcription enzyme, transcribing template DNA to RNA. Nucleoside triphosphate （NTP） selection and translocation are two critical steps of the transcription elongation. Here, using all-atom molecular dynamics simulations, we found that between pre- and post-translocation states of T7 RNA polymerase an intermediate state exists, where the O helix C-terminal residue tyrosine 639, which plays important roles in translocation, locates between its pre- and post-translocation positions and the side chain of the next template DNA nucleotide has moved into the active site. NTP selection in this intermediate state was studied, revealing that the selection in the intermediate state can be achieved relying on the effect of Watson-Crick interaction between NTP and template DNA nucleotide, effect of stability of the components near the active site such as the nascent DNA-RNA hybrid and role of tyrosine 639. This indicates that another NTP-selection pathway can also exist besides the main pathway where NTP selection begins at the post-translocation state upon the entry of NTE

关键词： RNA polymerase transcription elongation fidelity control molecular dynamics simulation

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