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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

Understanding the separator pore size inhibition effect on lithium dendrite via phase-field simulations

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Chinese Chemical Letters 2022年第6期33卷 3287-3290页

作者： Yajie Li Geng Zhang Bin Chen Wei Zhao Liting Sha Da Wang Jia Yu siqi shi School of Materials Science and Engineering Shanghai UniversityShanghai 200444China Physical Science and Engineering Division King Abdullah University of Science and TechnologyThuwal 23955-6900Saudi Arabia Materials Genome Institute Shanghai UniversityShanghai 200444China Zhejiang Laboratory Hangzhou 311100China

Dendrite growth in lithium-ion batteries may bring thermal run-away especially at high current densities,which remains the major bottleneck to implement safe and fast charging for portable electronic devices or electronical *** dendrite inhibition separators with proper pore size is considered to be one of the most promising strategies to guarantee the battery ***,due to the impossible observation of lithium-ion distribution under separator by experiments,the underlying dendrite inhibition mechanism is still not fully ***,we apply the phase-field model,which takes the separator phase into account to construct the electrochemical system total free energy,to study the ion re-distribution behavior of porous separator and understand the pore size inhibition effect on lithium *** numerical results indicate that separator with smaller pore size is beneficial to smoother electrodeposition,since the lithium-ion concentration on the electrode surface is more uniform under denser separator pores,when their sizes is larger than the critical *** proposed model could capture the physicochemical process of electrodeposition under multiphase structures,so it could also be used to explore dendrite growth under composite electrodes and composite solid electrolytes.

关键词： Lithium-ion batteries Pore size Ionic distribution Phase-field simulations Dendrite growth

Towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation

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npj Computational Materials 2021年第1期7卷 1680-1690页

作者： Yunbing Ran Zheyi Zou Bo Liu Da Wang Bowei Pu Penghui Mi Wei shi Yajie Li Bing He Ziheng Lu Xia Lu Baihai Li siqi shi School of Materials Science and Engineering Shanghai UniversityShanghai 200444China School of Materials Science and Engineering Xiangtan UniversityXiangtanHunan 411105China College of Mathematics and Physics Jinggangshan UniversityJi’anJiangxi 343009China School of Computer Engineering and Science Shanghai UniversityShanghai 200444China Department of Materials Science&Metallurgy University of CambridgeCambridge CB30FSUK School of Materials Sun Yat-sen UniversityGuangzhou Higher Education Mega CenterGuangzhou 510006China School of Materials and Energy University of Electronic Science and Technology of ChinaChengdu 610054China Materials Genome Institute Shanghai UniversityShanghai 200444China

The electrochemical thermodynamic and kinetic characteristics of rechargeable batteries are critically influenced by the ordering of mobile ions in electrodes or solid ***,because of the experimental difficulty of capturing the lighter migration ion coupled with the theoretical limitation of searching for ordered phases in a constrained cell,predicting stable ordered phases involving cell transformations or at extremely dilute concentrations remains ***,a group-subgroup transformation method based on lattice transformation and Wyckoff-position splitting is employed to predict the ordered ground *** reproduce the previously reported Li_(0.75)CoO_(2),Li_(0.8333)CoO_(2),and Li_(0.8571)CoO_(2)phases and report a new Li_(0.875)CoO_(2)ground *** the advantage of Wyckoff-position splitting in reducing the number of configurations,we identify the stablest Li_(0.0625)C_(6) dilute phase in Li-ion intercalated *** also resolve the Li/La/vacancy ordering in Li_(3x)La_(2/3−x)TiO_(3)(0

关键词： transformation ordered battery

Identifying Hidden Li–Si–O Phases for Lithium-Ion Batteries via First-Principle Thermodynamic Calculations

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Energy & Environmental Materials 2022年第3期5卷 865-871页

作者： Jiale Qu Chao Ning Xiang Feng Bonan Yao Bo Liu Ziheng Lu Tianshuai Wang Zhi Wei Seh siqi shi Qianfan Zhang School of Materials Science and Engineering Beihang UniversityBeijing 100191China College of Mathematics and Physics Jinggangshan UniversityJi’an 343009China Department of Materials Science&Metallurgy University of CambridgeCambridge CB30FSUK Institute of Materials Research and Engineering Agency for ScienceTechnology and Research(A^(*)STAR)Singapore 138634Singapore School of Materials Science and Engineering Shanghai UniversityShanghai 200444China

SiO–based materials are promising alloys and conversion-type anode materials for lithium-ion batteries and are recently found to be excellent dendrite-proof layers for lithium-metal ***,only a small fraction of the Li–Si–O compositional space has been reported,significantly impeding the understanding of the phase transition mechanisms and the rational design of these materials both as anodes and as protection layers for lithium-metal ***,we identify three new thermodynamically stable phases within the Li–Si–O ternary system(Li_(2)SiO_(5),Li_(4)SiO_(6),and Li_(4)SiO_(8))in addition to the existing records via first-principle *** electronic structure simulation shows that Li_(2)SiO_(5)and Li_(4)SiO_(8)phases are metallic in nature,ensuring high electronic conductivity required as *** calculations demonstrate that the mechanical strength of Li–Si–O phases is much higher than that of lithium *** diffusion barriers of interstitial Li range from 0.1 to 0.6 eV and the interstitial Li hopping serves as the dominating diffusion mechanism in the Li–Si–O ternary systems compared with vacancy *** findings provide a new strategy for future discovery of improved alloying anodes for lithium-ion batteries and offer important insight towards the understanding of the phase transformation mechanism of alloy-type protection layers on lithium-metal anodes.

关键词： anode material crystal structure prediction first-principle calculations ternary alloy phase

Understanding the Li diffusion mechanism and positive effect of current collector volume expansion in anode free batteries

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Chinese Physics B 2020年第6期29卷 17-24页

作者： Yan Zhuang Zheyi Zou Bo Lu Yajie Li Da Wang Maxim Avdeev siqi shi State Key Laboratory of Advanced Special Steel Shanghai Key Laboratory of Advanced FerrometallurgySchool of Materials Science and EngineeringShanghai UniversityShanghai 200444China Materials Genome Institute Shanghai UniversityShanghai 200444China Shanghai Institute of Applied Mathematics and Mechanics School of Mechanics and Engineering ScienceShanghai UniversityShanghai 200444China Shanghai Key Laboratory of Mechanics in Energy Engineering Shanghai UniversityShanghai 200444China Australian Nuclear Science and Technology Organisation Locked Bag 2001Kirrawee DC NSW 2232Australia School of Chemistry The University of SydneySydney 2006Australia

In anode free batteries(AFBs), the current collector acts as anode simultaneously and has large volume expansion which is generally considered as a negative effect decreasing the structural stability of a battery. Moreover, despite many studies on the fast lithium diffusion in the current collector materials of AFB such as copper and aluminum, the involved Li diffusion mechanism in these materials remains poorly understood. Through first-principles calculation and stress-assisted diffusion equations, here we study the Li diffusion mechanism in several current collectors and related alloys and clarify the effect of volume expansion on Li diffusion respectively. It is suggested that due to the lower Li migration barriers in aluminum and tin, they should be more suitable to be used as AFB anodes, compared to copper, silver, and lead. The Li diffusion facilitation in copper with a certain number of vacancies is proposed to explain why the use of copper with a thickness≤100 nm as the protective coating on the anode improves the lifetime of the batteries. We show that the volume expansion has a positive effect on Li diffusion via mechanical–electrochemical coupling. Namely, the volume expansion caused by Li diffusion will further induce stress which in turn affects the diffusion. These findings not only provide in-depth insight into the operating principle of AFBs, but also open a new route toward design of improved anode through utilizing the positive effect of mechanical–electrochemical coupling.

关键词： anode free battery current collector Li diffusion mechanism mechanical-electrochemical coupling stress-assisted diffusion

Understanding the characteristics of layered-structure compounds with a single anionic redox chemistry for Li-or Na-ion batteries

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Understanding the characteristics of layered-structure compo...

Generative artificial intelligence and its applications in materials science:Current situation and future perspectives

中国化学会第三届中国能源材料化学研讨会

作者： siqi shi School of Material Science & Engineering and Materials Genome Institute Shanghai University

In pursuit of higher capacity and better reversibility,the layered-structure compounds with a single anionic redox reaction have attracted much ***,the mechanism about a single anionic redox reaction is still ***,we take the layered NaCrS material as a typical example to explain the significance of single anionic redox reaction in the layered-structure compound,and study which anion changes in valence and how they cause the structural changes.

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Journal of Materiomics 2023年第4期9卷 798-816页

作者： Yue Liu Zhengwei Yang Zhenyao Yu Zitu Liu Dahui Liu Hailong Lin Mingqing Li Shuchang Ma Maxim Avdeev siqi shi School of Computer Engineering and Science Shanghai UniversityShanghai200444China State Key Laboratory of Advanced Special Steel School of Materials Science and EngineeringShanghai UniversityShanghai200444China Materials Genome Institute Shanghai UniversityShanghai200444China Shanghai Engineering Research Center of Intelligent Computing System Shanghai200444China Australian Nuclear Science and Technology Organisation Sydney2232Australia School of Chemistry The University of SydneySydney2006Australia

Generative Artificial Intelligence(GAI)is attracting the increasing attention of materials community for its excellent capability of generating required *** the introduction of Prompt paradigm and reinforcement learning from human feedback(RLHF),GAI shifts from the task-specific to general pattern gradually,enabling to tackle multiple complicated tasks involved in resolving the structure-activity ***,we review the development status of GAI comprehensively and analyze pros and cons of various generative models in the view of *** applications of task-specific generative models involving materials inverse design and data augmentation are also *** ChatGPT as an example,we explore the potential applications of general GAI in generating multiple materials content,solving differential equation as well as querying materials ***,we summarize six challenges encountered for the use of GAI in materials science and provide the corresponding *** work paves the way for providing effective and explainable materials data generation and analysis approaches to accelerate the materials research and development.

关键词： Machine learning Artificial intelligence Generative artificial intelligence Materials science Novel materials discovery Deep learning

Interfacial nitrogen engineering of robust silicon/MXene anode toward high energy solid-state lithium-ion batteries

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Journal of Energy Chemistry 2022年第4期31卷 727-735页

作者： Xiang Han Weijun Zhou Minfeng Chen Jizhang Chen Guanwen Wang Bo Liu Linshan Luo Songyan Chen Qiaobao Zhang siqi shi Ching-Ping Wong College of Materials Science and Engineering Nanjing Forestry UniversityNanjing 210037JiangsuChina School of Materials Science and Engineering Georgia Institute of TechnologyAtlantaUSA College of Mathematics and Physics Jinggangshan UniversityJi'an 343009JiangxiChina Department of Physics Jiujiang Research Institute and Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient DevicesXiamen UniversityXiamen 361005FujianChina Department of Materials Science and Engineering College of MaterialsXiamen UniversityXiamen 361005FujianChina School of Materials Science and Engineering Shanghai UniversityShanghai 200444China

Replacing the conventional carbonate electrolyte by solid-state electrolyte (SSE) will offer improved safety for lithium-ion *** further improve the energy density,Silicon (Si) is attractive for next generation solid-state battery (SSB) because of its high specific capacity and low *** energy density and safe Si-based SSB,however,is plagued by large volume change that leads to poor mechanical stability and slow lithium ions transportation at the multiple interfaces between Si and ***,we designed a self-integrated and monolithic Si/two dimensional layered T_(3)C_(2)T_(x)(MXene,T_(x) stands for terminal functional groups) electrode architecture with interfacial nitrogen *** a heat treatment process,the polyacrylonitrile not only converts into amorphous carbon (a-C) that shells Si but also forms robust interfacial nitrogen chemical bonds that anchors Si and *** repeated lithiation and delithiation processes,the robust interfacial engineered Si/MXene configuration enhances the mechanical adhesion between Si and MXene that improves the structure stability but also contributes to form stable solid-electrolyte interphase (SEI).In addition,the N-MXene provides fast lithium ions transportation ***,the Si/MXene with interfacial nitrogen engineering (denoted as Si-N-MXene) deliveres high-rate performance with a specific capacity of 1498 m Ah g^(-1) at a high current of 6.4 A g^(-1).A Si-N-MXene/NMC full cell exhibited a capacity retention of 80.5%after 200 *** Si-N-MXene electrode is also applied to SSB and shows a relative stable cycling over 100 cycles,demonstrating the versatility of this concept.

关键词： Solid-state lithium-ion battery Monolithic Si/MXene anode Interfacial nitrogen engineering Lithium ions transportation

Computational insights into the ionic transport mechanism and interfacial stability of the Li_(2)OHCl solid-state electrolyte

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Journal of Materiomics 2022年第1期8卷 59-67页

作者： Bo Liu Qianglin Hu Tianyu Gao Peiguang Liao Yufeng Wen Ziheng Lu Jiong Yang siqi shi Wenqing Zhang College of Mathematics and Physics Jinggangshan UniversityJi'anJiangxi343009China Materials Genome Institute Shanghai UniversityShanghai200444China School of Materials Science and Engineering Shanghai UniversityShanghai200444China Department of Materials Science&Metallurgy University of CambridgeCB30FSUnited Kingdom Department of Physics and Shenzhen Institute for Quantum Science&Technology Southern University of Science and TechnologyShenzhenGuangdong518055China

Lithium-rich antiperovskites are promising solid-state electrolytes for all-solid-state lithium-ion batteries because of their high structural tolerance and good ***,the experimentally reported proton-free Li_(3)OCl is plagued by its inferior interfacial compatibility and harsh synthesis *** contrast,Li_(2)OHCl is a thermodynamically favored phases and is easier to achieve than Li_(3)*** to the proton inside this material,it exhibits interesting lithium diffusion ***,we present a systematic investigation of the ionic transport,phase stability,and electrochemicalchemical stability of Li_(2)OHCl using first-principles *** results indicate that Li_(2)OHCl is thermodynamically metastable and is an electronic *** wide electrochemical stability window and high chemical stability of Li_(2)OHCl against various electrodes are *** charged defects are the dominant conduction mechanism for Li-transport,with a low energy barrier of~0.50 *** Li-ion conductivity estimated by ab initio molecular dynamics simulations is about 1.3×10^(-4) S cm^(-1) at room *** work identifies the origin of the high interfacial stability and ionic conductivity of Li_(2)OHCl,which can further lead to the design of such as a cathode ***,all computational methods for calculating the properties of Li_(2)OHCl are general and can guide the design of highperformance solid-state electrolytes.

关键词： Solid-state electrolyte Electrochemical stability Chemical stability Ionic transport First-principles calculation