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Interfacial/bulk synergetic effects accelerating charge transferring for advanced lithium-ion capacitors

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Chinese Chemical Letters 2024年第6期35卷 168-175页

作者： Chang Liu Zirui Song Xinglan Deng Shihong Xu Renji Zheng Wentao Deng Hongshuai Hou Guoqiang Zou xiaobo ji School of Chemistry and Chemical Engineering Hunan Institute of EngineeringXiangtan 411104China College of Chemistry and Chemical Engineering Central South UniversityChangsha 410083China Key Laboratory of Hunan Province for Clean and Efficient Utilization of Strategic Calcium-Containing Mineral Resources School of Minerals Processing and BioengineeringCentral South UniversityChangsha 410083China

The exploration of advanced materials through rational structure/phase design is the key to develop highperformance lithium-ion capacitors(LICs).However,high complexity of material preparation and difficulty in quantity production largely hinder the further ***,Cu_(5)FeS_(4-x)/C(CFS@C)heterojunction with rich sulfur vacancies has successfully achieved from natural bornite,presenting low costeffective and bulk-production *** functional theory(DFT)calculations indicate that rich vacancies in bulk phase can decrease band gap of bornite and thus improve its intrinsic electron conductivity,as well as the heterojunction spontaneously evokes a built-in electric field between its interfacial region,largely reducing the migration barrier from 1.27 e V to 0.75 e *** from these merits,the CFS@C electrodes deliver outperformed lithium storage performance,e.g.,high reversible capacity(822.4m Ah/g at 0.1 A/g),excellent cycling stability(up to 820 cycles at 2 A/g and 540 cycles at 5 A/g with respective capacity retention of over or nearly 100%).With CFS@C as anode and porous carbon nanosheets(PCS)as cathode,the assembled CFS@C//PCS LIC full cells exhibit high energy/power density characteristics of 139.2 Wh/kg at 2500 W/*** work is expected to offer significant insights into structure modifications/devising toward natural minerals for advanced energy-storage systems.

关键词： Bulk/interfacial modification Heterostructure Sulfur vacancies Lithium ion capacitors Capacitors

Small data machine learning in materials science

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npj Computational Materials 2023年第1期9卷 1920-1934页

作者： Pengcheng Xu xiaobo ji Minjie Li Wencong Lu Materials Genome Institute Shanghai University200444 ShanghaiChina Department of Chemistry College of SciencesShanghai University200444 ShanghaiChina Zhejiang Laboratory Hangzhou 311100China

This review discussed the dilemma of small data faced by materials machine ***,we analyzed the limitations brought by small ***,the workflow of materials machine learning has been ***,the methods of dealing with small data were introduced,including data extraction from publications,materials database construction,high-throughput computations and experiments from the data source level;modeling algorithms for small data and imbalanced learning from the algorithm level;active learning and transfer learning from the machine learning strategy ***,the future directions for small data machine learning in materials science were proposed.

关键词： database dealing directions

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基于机器学习的材料设计

河南师范大学学报（自然科学版） 2024年第4期52卷 120-131,F0002页

作者：陆文聪吴炎淼刘太昂卢天纪晓波邢雷凯上海大学理学院化学系上海200444 上海数之微信息科技有限公司上海200444

材料创新一直是推动人类文明进步的重要引擎,随着现代科技对高性能材料日益增长的需求,材料科学的重要性也逐渐凸显.传统的“试错法”和第一性原理应用于复杂的材料设计还有较大的局限性.机器学习已发展成为材料科学研究的新范式,通过... 详细信息

材料创新一直是推动人类文明进步的重要引擎,随着现代科技对高性能材料日益增长的需求,材料科学的重要性也逐渐凸显.传统的“试错法”和第一性原理应用于复杂的材料设计还有较大的局限性.机器学习已发展成为材料科学研究的新范式,通过分析大量数据,可实现高通量筛选、性能预测、晶体结构预测和材料配方优化等方面的功能.机器学习结合第一性原理方法的材料设计,为材料研究带来了崭新的思路.回顾了机器学习在材料设计领域的应用,探讨了其加速材料创新、降低试错成本、定制化材料设计等方面的应用潜力,展望了其对材料科学领域带来的机遇和挑战.

关键词：机器学习材料设计配方优化

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Carbon Dot-Modified TiO_(2)@SiO_(2) Aerogel as an Anode for Lithium-Ion Batteries

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Nanomanufacturing and Metrology 2023年第2期6卷 1-10页

作者： Zanyu Chen jiugang Hu Kuixing Ding Jun Tan Hongshuai Hou xiaobo ji College of Chemistry and Chemical Engineering Central South UniversityChangsha 410083China

Titanium oxides have been considered promising anode materials for lithium-ion batteries(LIBs).However,the poor conductivity and low specific capacity of bulk titanium oxides limit their *** this study,a carbon dot-modified TiO_(2)@SiO_(2)aerogel was successfully fabricated through a facile ambient pressure drying strategy and used as an anode material of *** from the crosslinking of carbon dots and the surface modification of SiO_(2),the as-prepared hierarchical aerogel exhibited a high initial discharge capacity of 974 mAh g^(−1)and maintained a capacity of 299 mAh g^(−1)after 100 cycles at 0.1 A g^(−1).It also retained a discharge capacity of 111 mAh g^(−1)with a CE of 99.9%at 3 A g^(−1).The carbon dot-modified cross-linking skeleton contributes to the structural integrity of the TiO_(2)@SiO_(2)aerogel during repeated insertion/extraction of lithium ions,guaranteeing outstanding cycling and high-rate *** ambient pressure drying strategy provides a facile and feasible way to produce high-performance aerogel anode materials for lithium-ion storage.

关键词： Aerogel Ambient pressure drying Titanium oxide Lithium-ion battery

High-yield red phosphorus sponge mediated robust lithium-sulfur battery

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Nano Research 2023年第6期16卷 8329-8337页

作者： Zheng Luo Shusheng Tao Ye Tian Hanyu Tu Laiqiang Xu Wentao Deng Guoqiang Zou Hongshuai Hou xiaobo ji State Key Laboratory of Powder Metallurgy College of Chemistry and Chemical EngineeringCentral South UniversityChangsha 410083China

Although lithium-sulfur(Li-S)batteries with high specific energy exhibit great potential for next-generation energy-storage systems,their practical applications are limited by the growth of Li dendrites and lithium polysulfides(LiPSs)***,a highly porous red phosphorus sponge(HPPS)with well distributed pore structure was efficiently prepared via a facile and largescale hydrothermal process for polysulfides adsorption and dendrite *** experimental demonstrated,the porous red phosphorus modified separator with increased active site greatly promotes the chemisorption of LiPSs to efficiently immobilize the active sulfur within the cathode section,while Li metal anode activated by Li_(3)P interlayer with abundant ionically conductive channels significantly eliminates the barrier for uniform Li^(+)permeation across the interlayer,contributing to the enhanced stability for both S cathode and Li *** by the HPPS,long-term stability of 1,200 h with minor voltage hysteresis is achieved in symmetric cells with Li_(3)P@Li electrode while Li-S half-cell based on HPPS modified separator delivers an outperformed reversibility of 783.0 mAh·g^(−1)after 300 cycles as well as high-rate performance of 694.5 mAh·g^(−1)at 3 C,which further boosts the HPPS tuned full cells in practical S loading(3 mg·cm^(−2))and thin Li3P@Li electrode(100μm)with a capacity retention of 71.8%after 200 cycles at 0.5 *** work provides a cost-effective and metal free mediator for simultaneously alleviating the fundamental issues of both S cathode and Li anode towards high energy density and long cycle life Li-S full batteries.

关键词： lithium-sulfur battery red phosphorus sponge separator chemical adsorption Li dendrite

In Situ Formed Tribofilms as Efficient Organic/Inorganic Hybrid Interlayers for Stabilizing Lithium Metal Anodes

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Nano-Micro Letters 2023年第12期15卷 320-333页

作者： Shaozhen Huang Kecheng Long Yuejiao Chen Tuoya Naren Piao Qing xiaobo ji Weifeng Wei Zhibin Wu Libao Chen State Key Laboratory of Powder Metallurgy Central South UniversityChangsha 410083People’s Republic of China College of Chemistry and Chemical Engineering Central South UniversityChangsha 410083People’s Republic of China

The practical application of Li metal anodes(LMAs)is limited by uncontrolled dendrite growth and side ***,we propose a new friction-induced strategy to produce high-performance thin Li anode(Li@CFO).By virtue of the in situ friction reaction between fluoropolymer grease and Li strips during rolling,a robust organic/inorganic hybrid interlayer(lithiophilic LiF/LiC_(6)framework hybridized-CF_(2)-O-CF_(2)-chains)was formed atop Li *** derived interface contributes to reversible Li plating/stripping behaviors by mitigating side reactions and decreasing the solvation degree at the *** Li@CFO||Li@CFO symmetrical cell exhibits a remarkable lifespan for 5,600 h(1.0 mA cm^(-2)and 1.0 mAh cm^(-2))and 1,350 cycles even at a harsh condition(18.0 mA cm^(-2)and 3.0 mAh cm^(-2)).When paired with high-loading LiFePO4 cathodes,the full cell lasts over 450 cycles at 1C with a high-capacity retention of 99.9%.This work provides a new friction-induced strategy for producing high-performance thin LMAs.

关键词： Lithium metal anode Organic/inorganic hybrid interlayers High current density Fluoropolymer grease Local desolvation environment

N,S-Doped Carbon Dots as Additive for Suppression of Zinc Dendrites in Alkaline Electrolyte

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中国化学:英文版 2023年第14期41卷 1697-1704页

作者： Shan Cai Ge Chang jiugang Hu jiae Wu Yuqing Luo Guoqiang Zou Hongshuai Hou xiaobo ji College of Chemistry and Chemical Engineering Central South UniversityChangshaHunan410083 China

The severe dendrite growth on zinc anode in alkaline electrolyte brings great challenge to the development of zinc-based *** is a simple and effective strategy to inhibit zinc dendrite formation by introducing additives into the *** this study,N,S-doped carbon dots(TU-CQDs)were synthesized and used as additives to regulate zinc deposition in a typical KOH *** experimental and three-dimensional transient nucleation model disclosed that the special functional groups of carbon dots can change the electrode surface state and the coordination behaviors of zinc species in the ***,TU-CQDs can not only inhibit the hydrogen evolution reaction,but also achieve uniform zinc *** in-situ synchrotron radiation X-ray imaging elucidated that TU-CQDs can effectively inhibit the dendrite growth and improve the reversibility of zinc plating/stripping *** work provides a feasible route for regulating the reversibility of zinc metal anode in alkaline electrolyte.

关键词： Zinc anode Carbon dots Alkaline electrolyte Dendrite-free Electrode interfacesI Electrolyte additives

高价阳离子(Al^(3+))诱导的Na_(4)Fe_(3)(PO_(4))_(2)(P_(2)O_(7))正极助力构筑全气候钠离子全电池

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Science Bulletin 2024年第6期69卷 772-783页

作者：高金强曾晶垚简伟顺梅雨倪炼山王浩吉王凯胡新宇邓文韬邹国强侯红帅纪效波 College of Chemistry and Chemical Engineering Central South UniversityChangsha 410083China

Na_(4)Fe_(3)(PO_(4))_(2)(P_(2)O_(7))(NFPP)is currently drawing increased attention as a sodium-ion batteries(SIBs)cathode due to the cost-effective and NASICON-type structure *** to the sluggish electron and Na~+conductivities,however,its real implementation is impeded by the grievous capacity decay and inferior rate ***,multivalent cation substituted microporous Na_(3.9)Fe_(2.9)Al_(0.1)(PO_(4))_(2)(P_(2)O_(7))(NFAPP)with wide operation-temperature is elaborately designed through regulating structure/interface coupled electron/ion ***,the derived Na vacancy and charge rearrangement induced by trivalent Al^(3+)substitution lower the ions diffusion barriers,thereby endowing faster electron transport and Na^(+)*** importantly,the existing Al-O-P bonds strengthen the local environment and alleviate the volume vibration during(de)sodiation,enabling highly reversible valence variation and structural *** a result,remarkable cyclability(over 10,000 loops),ultrafast rate capability(200 C),and exceptional all-climate stability(-40-60℃)in half/full cells are *** this,the rational work might provide an actionable strategy to promote the electrochemical property of NFPP,thus unveiling the great application prospect of sodium iron mixed phosphate materials.

关键词： Multivalent cation substitution All-climate Na^(+)mobility Ultrafast rate capability

Recent advances of composite electrolytes for solid-state Li batteries

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Journal of Energy Chemistry 2022年第4期31卷 524-548页

作者： Laiqiang Xu jiayang Li Honglei Shuai Zheng Luo Baowei Wang Susu Fang Guoqiang Zou Hongshuai Hou Hongjian Peng xiaobo ji College of Chemistry and Chemical Engineering Central South UniversityChangsha 410083HunanChina

All-solid-state lithium batteries(ASSLBs)are recognized as high energy density batteries system without safety issues within the next generation of *** development of solid electrolytes is the crucial step of *** composite electrolyte has stable physical and electrochemical characteristics,and its comprehensive performance surpasses the individual solid electrolyte,bringing unique vitality to the solid ***,their intrinsic weakness limits the development of composite *** this review,we provide a comprehensive and in-depth understanding of the challenges and opportunities of composite electrolytes,with special focus on mechanisms of ion transport,nanostructure design towards high ionic conductivity,interfacial issues within electrolytes and ***,future development is prospected,which can shed light on researchers in this field and accelerate the industrial production of composite electrolytes.

关键词： High energy density Composite electrolytes Ion transport High ionic conductivity Interfacial issues