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Monophase-homointerface electrodes intrinsically stabilize high-voltage all-solid-state batteries

science China Chemistry 2024年第5期67卷 1729-1739页

作者： Xiaolin Xiong Xianguo Ma Tianshi Lv Liquan Chen Liumin Suo Beijing National Laboratory for condensed matter Physics Institute of PhysicsChinese Academy of ScienceBeijing 100190China center of Materials science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China

The electrochemical stability and contact reliability of heterointerfaces between the solid electrolyte(SE) and electrode are critical for all-solid-state batteries(ASSBs), particularly much more challenging for high-voltage ASSBs, owing to the limited thermodynamically electrochemical window and mechanical inflexibility of SE, aggravating interfacial side reactions and contact failure. Considering all those issues originating from intrinsic heterogeneity in physicochemical features between the cathode material and SE, we are thinking about simplifying the heterointerfaces into a homointerface as a permanent cure to solve all electrochemical-mechanical interfacial failure. Herein, we propose monophase cathodes to construct thermodynamically stable all-in-one homointerfaces in ASS electrodes, removing unstable heterointerfaces by excluding SEs and intrinsically eliminating the Li chemical potential gap to avoid the formation of lithium-depleted space-charge layer and highly resistive mixed ion–electron conductor interphase. Our conception is successfully validated in the layered transition-metal oxide cathodes, which display outstanding stability no matter the MH-LiCoO_(2) cathode charging to 4.7 V or MH-Li_(1.2)Mn_(0.54)Ni_(0.13)-Co_(0.13)O_(2) cathode charging to 5.3 V. It is undeniable that our current version of above-illustrated MH-cathodes would bring out some new challenges for the practical application due to abandoning the SE. However, we believe our work also offers a brandnew direction to ultimately address the electrochemical–mechanical interfacial issues that would be promising for high-energy ASSBs with more discoveries of advanced monophase cathodes in the future.

关键词： monophase-homointerface electrode high-voltage all-solid-state batteries electrochemical-mechanical interfacial issue

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Spin effect on redox acceleration and regioselectivity in Fe-catalyzed alkyne hydrosilylation

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National science Review 2024年第2期11卷 155-167页

作者： Peng He Meng-Yang Hu Jin-Hong Li Tian-Zhang Qiao Yi-Lin Lu Shou-Fei Zhu Frontiers science center for New Organic matter State Key Laboratory and Institute of Elemento-Organic Chemistry Nankai University

Iron catalysts are ideal transition metal catalysts because of the Earths abundant, cheap, biocompatible features of iron salts. Iron catalysts often have unique open-shell structures that easily undergo spin crossover in chemical transformations, a feature rarely found in noble metal catalysts. Unfortunately, little is known currently about how the open-shell structure and spin crossover affect the reactivity and selectivity of iron catalysts, which makes the development of iron catalysts a low efficient trial-and-error program. In this paper, a combination of experiments and theoretical calculations revealed that the iron-catalyzed hydrosilylation of alkynes is typical spin-crossover catalysis. Deep insight into the electronic structures of a set of well-defined open-shell active formal Fe(0) catalysts revealed that the spin-delocalization between the iron center and the 1,10-phenanthroline ligand effectively regulates the iron center's spin and oxidation state to meet the opposite electrostatic requirements of oxidative addition and reductive elimination, respectively,and the spin crossover is essential for this electron transfer process. The triplet transition state was essential for achieving high regioselectivity through tuning the nonbonding interactions. These findings provide an important reference for understanding the effect of catalyst spin state on reaction. It is inspiring for the development of iron catalysts and other Earth-abundant metal catalysts, especially from the point of view of ligand development.

关键词： spin effect spin-delocalization spin crossover iron-catalysis alkyne hydrosilylation

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Molecular dynamics simulations on the interactions between nucleic acids and a phospholipid bilayer

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Chinese Physics B 2024年第2期33卷 512-521页

作者：徐耀黄舒伟丁泓铭马余强 National Laboratory of Solid State Microstructures and Department of Physics Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China center for Soft condensed matter Physics and Interdisciplinary Research School of Physical Science and TechnologySoochow UniversitySuzhou 215006China

Recently,lipid nanoparticles(LNPs)have been extensively investigated as non-viral carriers of nucleic acid vaccines due to their high transport efficiency,safety,and straightforward production and scalability.However,the molecular mechanism underlying the interactions between nucleic acids and phospholipid bilayers within LNPs remains elusive.In this study,we employed the all-atom molecular dynamics simulation to investigate the interactions between single-stranded nucleic acids and a phospholipid bilayer.Our findings revealed that hydrophilic bases,specifically G in single-stranded RNA(ssRNA)and single-stranded DNA(ssDNA),displayed a higher propensity to form hydrogen bonds with phospholipid head groups.Notably,ssRNA exhibited stronger binding energy than ssDNA.Furthermore,divalent ions,particularly Ca2+,facilitated the binding of ssRNA to phospholipids due to their higher binding energy and lower dissociation rate from phospholipids.Overall,our study provides valuable insights into the molecular mechanisms underlying nucleic acidphospholipid interactions,with potential implications for the nucleic acids in biotherapies,particularly in the context of lipid carriers.

关键词： RNA DNA lipid bilayer molecular dynamics interface interaction divalent cation

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Homochirality in Ferroelectrochemistry

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Chinese Journal of Chemistry 2024年第10期42卷 1133-1144页

作者： Hang Peng Jun-Chao Qi Yu-Si Liu Jia-Mei Zhang Wei-Qiang Liao Ren-Gen Xiong Ordered matter science Research center Nanchang UniversityNanchangJiangxi 330031China

What is the most favorite and original chemistry developed in your research group?We originally proposed the design principle for molecular ferroelectrics:ferroelectrochemistry,including quasi-spherical theory,the introduction of homochirality,and H/F substitution.Ferroelectrochemistry changed the blind search for molecular ferroelectrics into targeted chemical design,which will develop into a new discipline.

关键词： Molecular ferroelectrics Homochirality Ferroelectricity Chemical design Point groups

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Quantum synchronization with correlated baths

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Chinese Physics B 2024年第2期33卷 152-157页

作者：李磊王春辉尹洪浩王如泉刘伍明 School of Physical science and Technology Inner Mongolia UniversityHohhot 010021China Beijing National Laboratory for condensed matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China

We study quantum synchronization under the nonequilibrium reservoirs.We consider a two-qubit XXZ chain coupled independently to their own reservoirs modeled by the collisional model.Two reservoir particles,initially prepared in a thermal state or a state with coherence,are correlated through a unitary transformation and afterward interact locally with the two quantum subsystems.We study the quantum effect of reservoir on synchronous dynamics of system.By preparing different reservoir initial states or manipulating the reservoir particles coupling and the temperature gradient,we find that quantum entanglement of reservoir is the key to control quantum synchronization of system qubits.

关键词： quantum synchronization entanglement quantum coherence nonequilibrium reservoir

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High energy density in ultra-thick and flexible electrodes enabled by designed conductive agent/binder composite

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Journal of Energy Chemistry 2024年第3期90卷 133-143,I0005页

作者： Xiaoyu Shen Hailong Yu Liubin Ben Wenwu Zhao Qiyu Wang Guanjun Cen Ronghan Qiao Yida Wu Xuejie Huang Beijing National Laboratory for condensed matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China center of Materials science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China Songshan Lake Materials Laboratory Dongguan 523808Guangdong China

Thick electrodes can increase incorporation of active electrode materials by diminishing the proportion of inactive constituents,improving the overall energy density of batteries.However,thick electrodes fabricated using the conventional slurry casting approach frequently exhibit an exacerbated accumulation of carbon additives and binders on their surfaces,invariably leading to compromised electrochemical properties.In this study,we introduce a designed conductive agent/binder composite synthesized from carbon nanotube and polytetrafluoroethylene.This agent/binder composite facilitates production of dry-process-prepared ultra-thick electrodes endowed with a three-dimensional and uniformly distributed percolative architecture,ensuring superior electronic conductivity and remarkable mechanical resilience.Using this approach,ultra-thick LiCoO_(2)(LCO) electrodes demonstrated superior cycling performance and rate capabilities,registering an impressive loading capacity of up to 101.4 mg/cm^(2),signifying a 242% increase in battery energy density.In another analytical endeavor,time-of-flight secondary ion mass spectroscopy was used to clarify the distribution of cathode electrolyte interphase(CEI) in cycled LCO electrodes.The results provide unprecedented evidence explaining the intricate correlation between CEI generation and carbon distribution,highlighting the intrinsic advantages of the proposed dry-process approach in fine-tu ning the CEI,with excellent cycling performance in batteries equipped with ultra-thick electrodes.

关键词： Conductive agent/binder composite Dry process Ultra-thick electrodes High energy density CEI reconstruction ToF-SIMS

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A pseudoclassical theory for the wavepacket dynamics of the kicked rotor model

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science China(Physics,Mechanics & Astronomy) 2024年第3期67卷 34-43页

作者： Zhixing Zou Jiao Wang Department of Physics and Key Laboratory of Low Dimensional condensed matter Physics(Department of Education of Fujian Province) Xiamen UniversityXiamen 361005China Lanzhou center for Theoretical Physics Lanzhou UniversityLanzhou 730000China

In this study, we propose a generalized pseudoclassical theory for the kicked rotor model in an attempt to discern the footprints of the classical dynamics in the deep quantum regime. Compared with the previous pseudoclassical theory that applies only in the neighborhoods of the lowest two quantum resonances, the proposed theory is applicable in the neighborhoods of all quantum resonances in principle by considering the quantum effect of the free rotation at a quantum resonance. In particular, it is confirmed by simulations that the quantum wavepacket dynamics can be successfully forecasted based on the generalized pseudoclassical dynamics, offering an intriguing example where it is feasible to bridge the dynamics in the deep quantum regime to the classical dynamics. The application of the generalized pseudoclassical theory to the PT-symmetric kicked rotor is also discussed.

关键词： quantum-classical correspondence kicked rotor model pseudoclassical theory wavepacket dynamics

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Crystal engineering regulation achieving inverse temperature symmetry breaking ferroelasticity in a cationic displacement type hybrid perovskite system

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Chinese Chemical Letters 2024年第5期35卷 477-481页

作者： Na Wang Wang Luo Huaiyi Shen Huakai Li Zejiang Xu Zhiyuan Yue Chao Shi Hengyun Ye Leping Miao Chaotic matter science Research center Department of MaterialsMetallurgy and ChemistryJiangxi University of Science and TechnologyGanzhou 341000China

Ferroelastic hybrid perovskite materials have been revealed the significance in the applications of switches,sensors,actuators,etc.However,it remains a challenge to design high-temperature ferroelastic to meet the requirements for the practical applications.Herein,we reported an one-dimensional organicinorganic hybrid perovskites(OIHP)(3-methylpyrazolium)CdCl_(3)(3-MBCC),which possesses a mmmF2/m ferroelastic phase transition at 263 K.Moreover,utilizing crystal engineering,we replace-CH_(3) with-NH_(2) and-H,which increases the intermolecular force between organic cations and inorganic frameworks.The phase transition temperature of(3-aminopyrazolium)CdCl_(3)(3-ABCC),and(pyrazolium)CdCl_(3)(BCC)increased by 73 K and 10 K,respectively.Particularly,BCC undergoes an unconventional inverse temperature symmetry breaking(ISTB)ferroelastic phase transition around 273 K.Differently,it transforms from a high symmetry low-temperature paraelastic phase(point group 2/m)to a low symmetry high-temperature ferroelastic phase(point group ī)originating from the rare mechanism of displacement of organic cations phase transition.It means that crystal BCC retains in ferroelastic phase above 273 K until melting point(446 K).Furthermore,characteristic ferroelastic domain patterns on crystal BCC are confirmed with polarized optical microscopy.Our study enriches the molecular mechanism of ferroelastics in the family of organic-inorganic hybrids and opens up a new avenue for exploring high-temperature ferroic materials.

关键词： Organic-inorganic hybrid perovskite Crystal engineering Inverse temperature symmetry breaking Displacement type phase transition Ferroelasticity

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Cholesterol-induced deformation of the gramicidin A channel inhibiting potassium ion binding and transport

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Chinese Physics B 2024年第5期33卷 696-702页

作者：肖盼曹宇朱瑾梁清 center for Statistical and Theoretical condensed matter Physics & Department of Physics Zhejiang Normal UniversityJinhua 321004China Zhejiang Institute of Photoelectronics & Zhejiang Institute for Advanced Light Source Zhejiang Normal UniversityJinhua 321004China

Gramicidin A(gA)is a kind of antibiotic peptide produced by bacillus brevis and it can dimerize across lipid bilayers to form a monovalent cation channel.In this work,we investigate the impact of cholesterol in the lipid bilayer on the binding of potassium ions with the gA channel and the transport of the ions across the channel.The results indicate that cholesterol can significantly influence the conformational stability of the gA channel and cause the channel deformation which inhibits the potassium ion binding with the channel and transport across the channel.The work provides some molecular insights into understanding of influence of lipids on the activity of gA channel in both model membranes and plasma membranes of intact cells.

关键词： gramicidin A lipid bilayer molecular dynamics interaction

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High-performance terahertz modulators induced by substrate field in Te-based all-2D heterojunctions

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Light(science & Applications) 2024年第3期13卷 577-586页

作者： Pujing Zhang Qihang Liang Qingli Zhou Jinyu Chen Menglei Li Yuwang Deng Wanlin Liang Liangliang Zhang Qinghua Zhang Lin Gu Chen Ge Kui-juan Jin Cunlin Zhang Guozhen Yang Department of Physics Key Laboratory of Terahertz OptoelectronicsMinistry of Educationand Beijing Advanced Innovation Center for Imaging Theory and TechnologyCapital Normal UniversityBeijing 100048China Beijing National Laboratory for condensed matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China Department of Materials science and Engineering Beijing National Center for Electron Microscopy and Laboratory of Advanced MaterialsTsinghua UniversityBeijing 100084China

High-performance active terahertz modulators as the indispensable core components are of great importance for the next generation communication technology.However,they currently suffer from the tradeoff between modulation depth and speed.Here,we introduce two-dimensional(2D)tellurium(Te)nanofilms with the unique structure as a new class of optically controlled terahertz modulators and demonstrate their integrated heterojunctions can successfully improve the device performances to the optimal and applicable levels among the existing all-2D broadband modulators.Further photoresponse measurements confirm the significant impact of the stacking order.We first clarify the direction of the substrate-induced electric field through first-principles calculations and uncover the unusual interaction mechanism in the photoexcited carrier dynamics associated with the charge transfer and interlayer exciton recombination.This advances the fundamental and applicative research of Te nanomaterials in high-performance terahertz optoelectronics.

关键词： performance field terahertz

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