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Insights into the kinetics–morphology relationship of 1-, 2-, and 3d TiNb_(2)O_(7) anodes for Li-ion storage

Nano Research 2024年第4期17卷 2770-2780页

作者： Wenlei Xu Yaolin Xu Veronika Grzimek Andrea Martin Thorsten Schultz Patrícia ARusso Yan Lu Norbert Koch Nicola Pinna department of Chemistry IRIS Adlershof and the Center for the Science of Materials BerlinHumboldt-Universität zu BerlinBrook-Taylor-Str.212489 BerlinGermany department of Electrochemical Energy Storage Helmholtz-Zentrum Berlin für Materialien und EnergieHahn-Meitner-Platz 114109 BerlinGermany Institut für Physik and IRIS Adlershof Humboldt-Universität zu BerlinBrook-Taylor-Str.212489 BerlinGermany Joint Research Group of Molecular Systems Helmholtz-Zentrum Berlin für Materialien und Energie12489 BerlinGermany

Understanding the influence of electrode material’s morphology on electrochemical behavior is of great significance for the development of rechargeable batteries,however,such studies are often limited by the inability to precisely control the morphology of electrode ***,nanostructured titanium niobium oxides(TiNb_(2)O_(7))with three different morphologies(one-dimensional(1d),two-dimensional(2d),and three-dimensional(3d))were synthesized via a facile microwave-assisted solvothermal *** influence of the morphological dimension of TiNb_(2)O_(7) as electrode material on the electrochemical performance in Li-ion batteries(LIBs)and the underlying correlation with the electrochemical kinetics were studied in detail.2d TiNb_(2)O_(7)(TNO-2d)shows a superior rate capability and cycling stability,associated with improved kinetics for charge transfer and Li-ion diffusion,compared to the 1d and 3d *** X-ray diffraction measurements reveal the structural stability and crystallographic evolution of TNO-2d upon lithiation and delithiation and correlate the Li-ion diffusion kinetics with the lattice evolution during battery charge and ***,carbon-coated TNO-2d achieves enhanced rate capability(205 mAh·g^(-1) at 50 C)and long-term cycling stability(87%after 1000 cycles at 5 C).This work provides insights into the rational morphology design of electrode materials for accelerated charge transfer and enhanced fast-charging capability,pushing forward the development of electrode materials for high-power rechargeable batteries in future energy storage.

关键词： morphological dimension electrochemical kinetics lithium-ion batteries TiNb_(2)O_(7) structural evolution

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Anomalies in the short-range local environment and atomic diffusion in single crystalline equiatomic CrMnFeCoNi highentropy alloy

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Nano Research 2024年第6期17卷 5336-5348页

作者： Alevtina Smekhova daniel Gaertner Alexei Kuzmin Ana Guilherme Buzanich Goetz Schuck Ivo Zizak Gerhard Wilde Kirill V.Yusenko Sergiy divinski Helmholtz-Zentrum berlin für Materialien und Energie(HZB) D-12489 BerlinGermany Institute of Materials Physics University of MünsterD-48149 MünsterGermany Institute of Solid State Physics University of LatviaLV-1063 RigaLatvia Bundesanstalt für Materialforschung und–prüfung(BAM) D-12489 BerlinGermany

Multi-edge extended X-ray absorption fine structure(EXAFS)spectroscopy combined with reverse Monte Carlo(RMC)simulations was used to probe the details of element-specific local coordinations and component-dependent structure relaxations in single crystalline equiatomic CrMnFeCoNi high-entropy alloy as a function of the annealing *** representative states,namely a high-temperature state,created by annealing at 1373 K,and a low-temperature state,produced by long-term annealing at 993 K,were compared in *** features identified in atomic configurations of particular principal components indicate variations in the local environment distortions connected to different degrees of compositional disorder at the chosen representative *** detected changes provide new atomistic insights and correlate with the existence of kinks previously observed in the Arrhenius dependencies of component diffusion rates in the CrMnFeCoNi high-entropy alloy.

关键词： high-entropy alloys diffusion short-range order extended X-ray absorption fine structure(EXAFS) reverse Monte Carlo

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Electrochemical Realization of 3d Interconnected MoS_(3)/PPy Nanowire Frameworks as Sulfur-Equivalent Cathode Materials for Li-S Batteries

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Energy & Environmental Materials 2024年第2期7卷 9-17页

作者： Hongtao Yu Andreas Siebert Shilin Mei Raul Garcia-diez Roberto Félix Ting Quan Yaolin Xu Johannes Frisch Regan G.Wilks Marcus Bär Chun Pei Yan Lu department for Electrochemical Energy Storage Helmholtz-Zentrum Berlin für Materialien und Energie GmbH(HZB)Hahn-Meitner Platz 114109 BerlinGermany Guangdong Province Key Laboratory of durability for Marine Civil Engineering School of Civil EngineeringShenzhen UniversityShenzhenGuangdong 518060China department of Interface design HZBAlbert-Einstein-Str.1512489 BerlinGermany Energy Materials In-Situ Laboratory berlin(EMIL) Albert-Einstein-Str.1512489 BerlinGermany Helmholtz-Institute Erlangen-Nürnberg for Renewable Energy(HI ERN) Albert-Einstein-Str.1512489 BerlinGermany department of Chemistry and Pharmacy Friedrich-Alexander-Universität Erlangen-NürnbergEgerlandstr.391058Erlangen Germany Institute of Chemistry University of Potsdam14467Potsdam Germany

The development of freestanding and binder-free electrode is an effective approach to perform the inherent capacity of active materials and promote the mechanism study by minimizing the interference from ***,we construct a freestanding cathode composed of MoS_(3)/PPy nanowires(NWs)deposited on porous nickel foam(NF)(MoS_(3)/PPy/NF)through electrochemical methods,which can work efficiently as sulfur-equivalent cathode material for Li-S *** structural stability of the MoS_(3)/PPy/NF cathode is greatly enhanced due to its significant tolerance to the volume expansion of MoS_(3)during the lithiation process,which we ascribe to the flexible 3d framework of PPy NWs,leading to superior cycling performance compared to the bulk-MoS_(3)/NF *** the interference of binder and carbon additives,the evolution of the chemical and electronic structure of Mo and S species during the discharge/charge was studied by X-ray absorption near-edge spectroscopy(XANES).The formation of lithium polysulfides was excluded as the driving cathode reaction mechanism,suggesting the great potential of MoS_(3)as a promising sulfur-equivalent cathode material to evade the shuttle effect for Li-S *** present study successfully demonstrates the importance of structural design of freestanding electrode enhancing the cycling performances and revealing the corresponding mechanisms.

关键词： 3d-Network electrochemical lithium-sulfur battery MoS_(3) PPy

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data-driven analysis of chemicals,proteins and pathways associated with peanut allergy:from molecular networking to biological interpretation

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Food Science and Human Wellness 2024年第3期13卷 1322-1335页

作者： Emmanuel Kemmler Julian Braun Florent Fauchère Sabine dölle-Bierke Kirsten Beyer Robert Preissner Margitta Worm Priyanka Banerjee Institute for Physiology Charité-University Medicine BerlinBerlin 10115Germany Member of the KFO339 FOOD@Berlin 10115Germany Si-M/“der Simulierte Mensch”a science framework of Technische Universität berlin and Charité-Universitätsmedizin berlin Berlin 10115Germany Charité-Universitätsmedizin berlin corporate member of Freie Universität BerlinHumboldt-Universität zu Berlinand Berlin Institute of HealthBerlin 10115Germany division of Allergy and Immunology Department of DermatologyVenerology and AllergyCharité-Universitätsmedizin Berlincorporate member of Freie Universität Berlin and Humboldt-Universität zu BerlinBerlin 10115Germany Pediatrics Campus VirchowCharité-University Medicine BerlinBerlin 10115Germany

Peanut allergy is majorly related to severe food induced allergic *** food including cow's milk,hen's eggs,soy,wheat,peanuts,tree nuts(walnuts,hazelnuts,almonds,cashews,pecans and pistachios),fish and shellfish are responsible for more than 90%of food ***,we provide promising insights using a large-scale data-driven analysis,comparing the mechanistic feature and biological relevance of different ingredients presents in peanuts,tree nuts(walnuts,almonds,cashews,pecans and pistachios)and ***,we have analysed the chemical compositions of peanuts in different processed form raw,boiled and *** the data-driven approach we are able to generate new hypotheses to explain why nuclear receptors like the peroxisome proliferator-activated receptors(PPARs)and its isoform and their interaction with dietary lipids may have significant effect on allergic *** results obtained from this study will direct future experimeantal and clinical studies to understand the role of dietary lipids and PPARisoforms to exert pro-inflammatory or anti-inflammatory functions on cells of the innate immunity and influence antigen presentation to the cells of the adaptive immunity.

关键词： Allergy informatics Knowledge-graph data analysis Food allergy Peroxisome proliferator-activated receptors Fatty acids

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Beyond the code:the role of histone methylation in cancer resistance and therapy

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Signal Transduction and Targeted Therapy 2024年第7期9卷 2837-2839页

作者： daniel Noerenberg Frederik damm Charité–Universitätsmedizin berlin corporate member of Freie Universität BerlinHumboldt Universität zu Berlinand Berlin Institute of HealthDepartment of HematologyOncologyand Cancer ImmunologyBerlinGermany German Cancer Consortium(deutsches Konsortium für Translationale Krebsforschung DKTK)Partner SiteBerlinGermany

In a recently published paper in Nature,Yamagishi et *** a comprehensive exploration on the mechanistic basis and subsequent emergence of resistance of targeting histone H3 lysine trimethylation(H3K27me3)using the EZH... 详细信息

关键词： EZH2 resistance

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Interface engineering of 2d NiFe LdH/NiFeS heterostructure for highly efficient 5-hydroxymethylfurfural electrooxidation

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Chinese Chemical Letters 2024年第9期35卷 514-520页

作者： Lili Wang Ya Yan Rulin Li Xujie Han Jiahui Li Ting Ran Jialu Li Baichuan Xiong Xiaorong Song Zhaohui Yin Hong Wang Qingjun Zhu Bowen Cheng Zhen Yin State Key Laboratory of Separation Membranes and Membrane Processes School of ChemistryTiangong UniversityTianjin 300387China School of Chemical Engineering and Technology Tiangong UniversityTianjin 300387China College of Chemical Engineering and Materials Science Tianjin University of Science and TechnologyTianjin 300457China State Key Laboratory of Biobased Fiber Manufacturing Technology Tianjin University of Science and TechnologyTianjin 300457China School of Materials Science and Engineering Tiangong UniversityTianjin 300387China deutsches Elektronen-Synchrotron dESY Platanenallee 6Zeuthen 15738Germany department of Chemistry and The Center for the Science of Materials berlin Humboldt-Universitäzu BerlinBerlin 12489Germany

The electrochemical oxidation of 5-hydroxymethylfurfural(HMF)to valuable chemicals is an efficient way to upgrade biomass molecules and replace traditional catalytic *** is crucial to develop efficient and low-cost earth-abundant electrocatalysts to enhance catalytic performance of HMF ***,a new type of two-dimensional(2d)hybrid arrays consisting of Ni Fe layered double hydroxides(LdH)nanosheets and bimetallic sulfide(Ni Fe S)is constructed via interface engineering for efficient electrocatalytic oxidation of HMF to 2,5-furandicarboxylic acid(FdCA).The preparation process of 2d Ni Fe LdH/NiFeS with ultrathin heterostructure involves in anchoring a Co-based metal-organic framework(Co MOF)as template onto the carbon cloth(CC)via in-situ growth,formation of NiFe LdH on the surface of Co MOF and subsequent partial *** electrocatalyst of Ni Fe LdH/Ni Fe S exhibits outstanding performance towards HMF oxidation,about 98.5%yield for FdCA and 97.2%Faraday efficiency(FE)in the alkaline electrolyte with 10 mmol/L HMF,as well as excellent stability retaining 90.1%FE for FdCA after six cycles ***,even at an HMF concentration of 100 mmol/L,the yield and FE for FdCA remain high at 83.6%and 93.6%,*** findings highlight that 2d heterostructure containing abundant interfaces between Ni Fe LdH nanosheets and Ni Fe S can enhance the intrinsic activity of LdH and thus promote the oxidation reaction ***,the synergistic effect of the bimetallic Ni Fe compounds also improved the selectivity of HMF conversion to *** present work demonstrates that constructing 2d ultrathin heterostructure of Ni Fe LdH/Ni Fe S is a facile strategy via interface engineering to enhance the intrinsic activity of LdH electrocatalysts,which would open new avenues toward low-cost and advanced 2d nanocatalysts for sustainable energy conversion and electrochemical valorization of biomass derivatives.

关键词： Electrocatalytic oxidation Interface engineering 2d ultrathin heterostructure Layered double hydroxides 5-Hydroxymethylfurfural

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EPR-Net: constructing a non-equilibrium potential landscape via a variational force projection formulation

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National Science Review 2024年第7期11卷 135-147页

作者： Yue Zhao Wei Zhang Tiejun Li Center for data Science Peking University Zuse Institute berlin department of Mathematics and Computer Science Freie Universit?t Berlin Laboratory of Mathematics and Applied Mathematics(LMAM)and School of Mathematical Sciences Peking University Center for Machine Learning Research Peking University

We present EPR-Net, a novel and effective deep learning approach that tackles a crucial challenge in biophysics: constructing potential landscapes for high-dimensional non-equilibrium steady-state ***-Net leverages a nice mathematical fact that the desired negative potential gradient is simply the orthogonal projection of the driving force of the underlying dynamics in a weighted inner-product ***, our loss function has an intimate connection with the steady entropy production rate(EPR),enabling simultaneous landscape construction and EPR estimation. We introduce an enhanced learning strategy for systems with small noise, and extend our framework to include dimensionality reduction and the state-dependent diffusion coefficient case in a unified fashion. Comparative evaluations on benchmark problems demonstrate the superior accuracy, effectiveness and robustness of EPR-Net compared to existing methods. We apply our approach to challenging biophysical problems, such as an eight-dimensional(8d)limit cycle and a 52d multi-stability problem, which provide accurate solutions and interesting insights on constructed landscapes. With its versatility and power, EPR-Net offers a promising solution for diverse landscape construction problems in biophysics.

关键词： high-dimensional potential landscape non-equilibrium system entropy production rate dimensionality reduction deep learning

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Quantum Chromodynamics on Lattice: direct Minimization of QCd-QEd-Action with New Results

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Journal of High Energy Physics, Gravitation and Cosmology 2024年第1期10卷 228-256页

作者： Jan Helm department of Electrical Engineering Technical University Berlin Berlin Germany

This paper describes a new numerical QCd calculation method (direct minimization of QCd-QEd-action) and its results for the first-generation (u, d) hadrons. Here we start with the standard color-Lagrangian LQCd = Ldirac + Lgluon, model the quarks qi as parameterized gaussians, and the gluons Agi as Ritz-Galerkin-series. We minimize the Lagrangian numerically with parameters par = (par (q), {αk}, par (Ag)) for first-generation hadrons (nucleons, pseudo-scalar mesons, vector mesons). The resulting parameters yield the correct masses and correct magnetic moments for the nucleons, the gluon-distribution and the quark-distribution with interesting insights into the hadron structure.

关键词： QCd QEd QCd On-Lattice Color Lagrangian Hadrons

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Graphene-calcium carbonate coating to improve the degradation resistance and mechanical integrity of a biodegradable implant

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Journal of Magnesium and Alloys 2024年第1期12卷 394-404页

作者： Lokesh Choudhary Parama Chakraborty Banerjee R.K.Singh Raman derrek E.Lobo Christopher d.Easton Mainak Majumder Frank Witte Jörg F.Löffler department of Mechanical and Aerospace Engineering Monash UniversityClayton CampusMelbourneVIC 3800Australia department of Chemical and Biological Engineering Monash UniversityClayton CampusMelbourneVIC 3800Australia Nanoscale Science and Engineering Laboratory(NSEL) Bldg 37Monash UniversityClayton CampusMelbourneVIC 3800Australia CSIRO Materials Science and Engineering Bayview AvenueClaytonVIC 3168Australia Julius Wolff Institute and berlin Brandenburg Center for Regenerative Therapies Charité–Universitätsmedizin BerlinAugustenburger Platz 113353 BerlinGermany Laboratory of Metal Physics and Technology Department of MaterialsETH Zurich8093 ZurichSwitzerland

Biodegradable implants are critical for regenerative orthopaedic procedures,but they may suffer from too fast corrosion in human-body *** necessitates the synthesis of a suitable coating that may improve the corrosion resistance of these implants without compromising their mechanical *** this study,an AZ91 magnesium alloy,as a representative for a biodegradable Mg implant material,was modified with a thin reduced graphene oxide(RGO)-calcium carbonate(CaCO_(3))composite *** analytical and in-vitro electrochemical characterization reveals that this coating significantly improves the corrosion resistance and mechanical integrity,and thus has the potential to greatly extend the related application field.

关键词： Graphene coating Biodegradable implant Hydroxyapatite Corrosion Magnesium alloy

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Ab initio density response and local field factor of warm dense hydrogen

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Matter and Radiation at Extremes 2024年第5期9卷 48-67页

作者： Tobias dornheim Sebastian Schwalbe Panagiotis Tolias Maximilian P.Böhme Zhandos A.Moldabekov Jan Vorberger Center for Advanced Systems Understanding(CASUS) D-02826 GörlitzGermany Helmholtz-Zentrum dresden-Rossendorf(HZdR) D-01328 DresdenGermany Space and Plasma Physics Royal Institute of Technology(KTH)Stockholm SE-10044Sweden Technische Universität dresden D-01062 DresdenGermany

We present quasi-exact ab initio path integral Monte Carlo(PIMC)results for the partial static density responses and local field factors of hydrogen in the warm dense matter regime,from solid density conditions to the strongly compressed *** full dynamic treatment of electrons and protons on the same footing allows us to rigorously quantify both electronic and ionic exchange–correlation effects in the system,and to compare the results with those of earlier incomplete models such as the archetypal uniform electron gas or electrons in a fixed ion snapshot potential that do not take into account the interplay between the two *** full electronic density response is highly sensitive to electronic localization around the ions,and our results constitute unambiguous predictions for upcoming X-ray Thomson scattering experiments with hydrogen jets and fusion *** PIMC results are made freely available and can be used directly for a gamut of applications,including inertial confinement fusion calculations and the modeling of dense astrophysical ***,they constitute invaluable benchmark data for approximate but computationally less demanding approaches such as density functional theory or PIMC within the fixed-node approximation.

关键词： local incomplete rigorous

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