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Physics towards next generation Li secondary batteries materials:A short review from computational materials design perspective

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Science China(Physics,Mechanics & Astronomy) 2013年第12期56卷 2278-2292页

作者： ouyang chuying CHEN LiQuan Beijing National Laboratory for Condensed Matter Physics Laboratory for Solid State IonicsInstitute of PhysicsChinese Academy of Sciences

The physics that associated with the performance of lithium secondary batteries(LSB)are *** key physical problems in LSB include the electronic conduction mechanism,kinetics and thermodynamics of lithium ion migration,electrode/electrolyte surface/interface,structural(phase)and thermodynamics stability of the electrode materials,physics of intercalation and *** relationship between the physical/chemical nature of the LSB materials and the batteries performance is summarized and discussed.A general thread of computational materials design for LSB materials is emphasized concerning all the discussed physics *** order to fasten the progress of the new materials discovery and design for the next generation LSB,the Materials Genome Initiative(MGI)for LSB materials is a promising strategy and the related requirements are highlighted.

关键词： lithium secondary batteries physics problems computational materials design materials genome initiative

Misfit strains inducing voltage decay in LiMn_(y)Fe_(1-y)PO_(4)/C

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Journal of Energy Chemistry 2022年第5期31卷 206-212页

作者： Chun Luo Yao Jiang Xinxin Zhang chuying ouyang Xiaobin Niu Liping Wang School of Materials and Energy University of Electronic Science and Technology of ChinaChengdu 611731SichuanChina C Innovation Laboratory Contemporary Amperex Technology Ltd.(21C LAB)Ningde 352100FujianChina

LiMn_(y)Fe_(1-y)PO_(4) is considered a promising cathode material for next-generation lithium-ion batteries(LIBs) due to its high energy density and low cost. Its energy density degradation is often ascribed to the capacity loss during cycling. However, in this study, we find that the energy density degradation mainly roots in voltage decay. We have synthesized a series of LiMn_(y)Fe_(1-y)PO_(4) /C(0.5 ≤ y ≤ 0.8) and find this voltage decay is correlated with the Mn content. A high amount Mn leads to a heavier voltage ***-situ X-ray diffraction(XRD) and high-resolution transmission electron microscopy(HRTEM) reveal the nature of this effect, which show a mismatch along the b-axis of-2.68%(charge) and +3.4%(discharge), a volume misfit of-4.41%(charge) and +4.54%(discharge) between Li_(x)Mn_(y)Fe_(1-y)PO_(4) and Mn_(y)Fe_(1-y)PO_(4) during phase transitions. The resultant misfit strains during Li+insertion compared to extraction result in structural degradations, such as amorphization and impurity(Mn F3) accumulation after cycling. The voltage decay can be alleviated by kinetic relaxations and recovered by a wild reannealing. This work demonstrates effective strategies to improve the energy density and cycling performance of LiMn_(y)Fe_(1-y)PO_(4) /C,providing good references for other LIB cathodes, such as the Li-rich cathodes.

关键词： Olivine cathodes LiMn_(y)Fe_(1-y)PO_(4)/C Voltage decay Misfit strains Structural degradation

First-Principles Study of Lithium and Sodium Atoms Intercalation in Fluorinated Graphite

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Engineering 2015年第2期1卷 243-246页

作者： Fengya Rao Zhiqiang Wang Bo Xu Liquan Chen chuying ouyang Department of Physics Jiangxi Normal University Laboratory for Solid State Ionics Institute of Physics Chinese Academy of Sciences

The structure evolution of fluorinated graphite （CFx） upon the Li/Na intercalation has been studied by first- principles calculations. The Li/Na adsorption on single CF layer and intercalated into bulk CF have been calculated. The better cycling performance of Na intercalation into the CF cathode, comparing to that of Li intercalation, is attributed to the different strength and characteristics of the Li-F and Na-F interactions. The interactions between Li and F are stronger and more localized than those between Na and E The strong and localized Coulomb attraction between Li and F atoms breaks the C-F bonds and pulls the F atoms away, and graphene sheets are formed upon Li intercalation.

关键词： first-principles Li/Na rechargeable batteries fluorinated graphite.

Fluorinated soft carbon as an ultra-high energy density potassium-ion battery cathode enabled by a ternary phase K_(x)FC

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Journal of Energy Chemistry 2023年第2期77卷 38-44,I0002页

作者： Pengyu Chen Bojun Wang Zhenrui Wu Xiaobin Niu chuying ouyang Hong Li Liping Wang School of Materials and Energy University of Electronic Science and Technology of ChinaChengdu 611731SichuanChina School of Engineering The University of British ColumbiaKelowna V1V 1V7Canada C Innovation Laboratory Contemporary Amperex Technology Ltd.(21C LAB)Ningde 352100FujianChina Key Laboratory for Renewable Energy Institute of PhysicsChinese Academy of SciencesBeijing 100190China

Fluorinated carbons(CFx)have been widely applied as lithium primary batteries due to their ultra-high energy *** will be a great promise if CFx can be *** this study,we rationally tune the C-F bond strength for the alkaline intercalated CFx via importing an electronegative weaker element K instead of *** forms a ternary phase K_(x)FC instead of two phases(LiF+C)in lithium-ion ***,we choose a large layer distance and more defects CFx,namely fluorinated soft carbon,to accommodate ***,we enable CFx rechargeable as a potassium-ion battery *** detail fluorinated soft carbon CF_(1.01) presents a reversible specific capacity of 339 mA h g^(-1)(797 Wh kg^(-1))in the 2nd cycle and maintains 330 mA h g^(-1)(726 Wh kg^(-1))in the 15th *** study reveals the importance of tuning chemical bond stability using different alkaline ions to endow batteries with *** work provides good references for focusing on developing reversible electrode materials from popular primary cell configurations.

关键词： Fluorinated carbon High energy density battery Potassium-ion battery Conversion reaction K-free cathode

Adsorption of propylene carbonate on the LiMn2O4(100)surface investigated by DFT+U calculations

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Chinese Physics B 2021年第3期30卷 515-518页

作者： Wei Hu Wenwei Luo Hewen Wang chuying ouyang Department of Physics Laboratory of Computational Materials PhysicsJiangxi Normal UniversityNanchang 330022China College of Chemistry and Chemical Engineering Hubei Key Laboratory for Processing and Application of Catalytic MaterialsHuanggang Normal UniversityHuanggang 438000China

Understanding the mechanism of the interfacial reaction between the cathode material and the electrolyte is a significant work because the interfacial reaction is an important factor affecting the stability,capacity,and cycling performance of Li-ion *** this work,spin-polarized density functional theory calculations with on-site Coulomb energy have been employed to study the adsorption of electrolyte components propylene carbonate(PC)on the LiMn2O4(100)*** findings show that the PC molecule prefers to interact with the Mn atom on the LiMn2O4(100)surface via the carbonyl oxygen(Oc),with the adsorption energy of−1.16 eV,which is an exothermic *** the adsorption of organic molecule PC increases the Mn atoms coordination with O atoms on the(100)surface,the Mn3+ions on the surface lose charge and the reactivity is substantially decreased,which improves the stability of the surface and benefits the cycling performance.

关键词： Li-ions batteries electrolyte density functional theory surface propylene carbonate

Li^(+)Solvation Mediated Interfacial Kinetic of Alloying Matrix for Stable Li Anodes

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Energy & Environmental Materials 2023年第2期6卷 70-80页

作者： Xingyi Wang Kailin Luo Lixin Xiong Tengpeng Xiong Zhendong Li Jie Sun Haiyong He chuying ouyang Zhe Peng Ningbo Institute of Materials Technology and Engineering Chinese Academy of SciencesNingbo 315201China Department of Physics Laboratory of Computational Materials PhysicsJiangxi Normal UniversityNanchang 330022China 21C Innovation Laboratory Contemporary Amperex Technology Ltd.(CATL)Ningde 352100China

Severe lithium(Li)dendrite growth caused by the uneven overpotential deposition is a formidable challenge for high energy density Li metal batteries(LMBs).Herein,we investigate a synergetic interfacial kinetic to regulate Li deposition behavior and stabilize Li metal *** constructing Li alloying matrix with a bi-functional silver(Ag)-Li_(3)N blended interface,fast Li^(+)conductivity and high Li affinity can be achieved simultaneously,resulting in both decreased Li nucleation and mass transfercontrolled *** these properties,a more important feature is demonstrated herein;that is,the inward diffusion depth of the Li adatoms inside of the Ag site can be restricted by the Li^(+)solvation structure in a highly coordinating *** latter feature can ensure the durability of the operational Ag sites,thereby elongating the Li protection ability of the Ag-Li_(3)N interface *** work provides a deep insight into the synergetic effect of functional alloying structure and Li^(+)solvation mediated interfacial kinetic on Li metal protection.

关键词： Li^(+)solvation structure Li-Ag alloy lithium metal anode lithium metal batteries SEI

First-principles study of lithium intercalated bilayer graphene

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Science China(Physics,Mechanics & Astronomy) 2012年第8期55卷 1376-1382页

作者： ZHOU JingJing ZHOU WeiWei GUAN ChunMei SHEN JingQin ouyang chuying LEI MinSheng SHI SiQi TANG WeiHua Department of Physics Center for Optoelectronics Materials and Devices Zhejiang Sci- Tech University Hangzhou 310018 China Department of Physics Jiangxi Normal University Nanchang 330022 China

Litbium intercalated bilayer graphene has been investigated using first-principles density functional theory calculations. Re- sults show that there exist AB and AA stacking sequences for bilayer graphene in which the latter is more favorable for the Li storage and the former will evolve into the latter with the intercalation of Li ions. The relationship between the interlayer dis- tance of two graphene sheets and the intercalated capacity of Li ions is discussed, It is found that structural defect is identified to store Li ions more favorably than pristine bilayer graphene and an isolated C atom vacancy in bilayer graphene can capture three Li ions between two graphene sheets.

关键词： bilayer grapheme lithium ion battery defect first-principles calculation

The mechanism of external pressure suppressing dendrites growth in Li metal batteries

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Journal of Energy Chemistry 2023年第4期79卷 489-494页

作者： Genming Lai Yunxing Zuo Junyu Jiao Chi Fang Qinghua Liu Fan Zhang Yao Jiang Liyuan Sheng Bo Xu chuying ouyang Jiaxin Zheng School of Advanced Materials Peking UniversityShenzhen Graduate SchoolShenzhen 518055GuangdongChina EACOMP Shenzhen 518055GuangdongChina Fujian Science&Technology Innovation Laboratory for Energy Devices of China(21C-LAB) Ningde 352100FujianChina PKU-HKUST ShenZhen-HongKong Institution Shenzhen 518055GuangdongChina

Li metal is considered an ideal anode material for application in the next-generation secondary ***,the commercial application of Li metal batteries has not yet been achieved due to the safety concern caused by Li dendrites *** the fact that many recent experimental studies found that external pressure suppresses the Li dendrites growth,the mechanism of the external pressure effect on Li dendrites remains poorly understood on the atomic ***,the large-scale molecular dynamics simulations of Li dendrites growth under different external pressure were performed with a machine learning potential,which has the quantum-mechanical *** simulation results reveal that the external pressure promotes the process of Li *** the increase of external pressure,the hole defects and Li dendrites would gradually fuse and *** work provides a new perspective for understanding the mechanism for the impact of external pressure on Li dendrites.

关键词： Li metal Machine learning potential Molecular dynamic simulation Dendrite External pressure

In-situ formed hierarchical transition metal oxide nanoarrays with rich antisite defects and oxygen vacancies for high-rate energy storage devices

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Chinese Chemical Letters 2022年第5期33卷 2669-2676页

作者： Teng Wang Bo Xu You Wang Jiaqi Lei Wenjing Qin Ke Gui chuying ouyang Kai-Jie Chen Hongxia Wang Key Laboratory of Special Functional and Smart Polymer Materials of Ministry of Industry and Information Technology Xi’an Key Laboratory of Functional Organic Porous MaterialsDepartment of ChemistrySchool of Chemistry and Chemical EngineeringNorthwestern Polytechnical UniversityXi’an 710072China School of Chemistry and Physics Faculty of ScienceQueensland University of TechnologyBrisbaneQLD 4001Australia Department of Physics Laboratory of Computational Materials PhysicsJiangxi Normal UniversityNanchang 330022China

Developing transition metal oxides(TMOs)with high energy,power,and long cycle lifetime for elec-tric energy storage devices remains a critical challenge to ***,we demonstrate a facile method that enables in-situ transformation of nickel cobalt oxide nanowire arrays(NiCoO NWA)into hierarchical nanowire-nanosheet arrays(ac-NiCoO NWSA)for enhanced energy storage *** specifically,the method leads to formation of atomically thin nanosheets(only 2.0 nm)and creates abundant an-tisite defects and oxygen *** to these merits,the as-prepared ac-NiCoO NWSA electrode exhibits over five-fold higher specific capacity,superior rate capability(up to 100 A/g),and excellent cy-cling stability of 10,000 cycles at 50 A/g in alkaline electrolyte compared to pristine NiCoO *** functional theory(DFT)simulations elucidate the electrochemical activity enhancement mechanism of the ***,our method triggers similar structural reconstruction phenomenon on other TMOs including ZnCo-,CoMn-and ZnNiCo-oxides,proving the universality of the *** findings provide a general method towards simultaneously manipulating the micro-morphologies and defects of TMOs for advanced energy storage devices.

关键词： Transition metal oxides In-situ transformation Oxygen vacancy Antisite defects High-rate Hybrid supercapacitors