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Review: Application of the CALPHAD Approach and First-Principles Calculations to Electrode Materials in Li Ion Batteries
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作者 Jianchuan Wang Keke Chang +3 位作者 Yong Du Fan Zhang Shuhong Liu Yiwei Li 《Journal of Harbin Institute of Technology(New Series)》 EI CAS 2018年第2期1-17,共17页
Design and development of novel electrode materials is one of several hot topics in studying Li ion battery. The CALPHAD(CALculation of PHAse Diagrams) approach enables calculation of stable and metastable phase equil... Design and development of novel electrode materials is one of several hot topics in studying Li ion battery. The CALPHAD(CALculation of PHAse Diagrams) approach enables calculation of stable and metastable phase equilibria,as well as thermodynamic properties for various materials,w hich has been applied to accelerate modern materials design in recent years. The traditional trial-and-error method is being replaced by the integration of CALPHAD with first-principles calculations,as well as empirical methods and key experiments. The CALPHAD approach and first-principles calculations have been proved to be a powerful tool in studying electrode materials, not only for calculation of phase equilibria and thermodynamic properties,but also for prediction of cell voltages in Li ion batteries,which allows for the design of future electrode materials with improved stability and efficiency. Examples of the cathode systems(Li-O,Li-Co-O and Li-Ni-O) and anode systems(Li-Sb and Li-Sn),which are studied by applying the CALPHAD approach and first-principles calculations,are presented. 展开更多
关键词 li ion BATTERY CALPHAD cell VOLTAGE ELECTRODE materials
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通过Mo掺杂诱导低Li/Ni混排程度增强Li_(1.2)Ni_(0.13)Fe_(0.13)Mn_(0.54)O_(2)可逆容量与循环稳定性
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作者 冉沛林 吴康 +2 位作者 赵恩岳 王芳卫 毋志民 《物理学报》 SCIE EI CSCD 北大核心 2024年第2期302-309,共8页
富锂层状氧化物因能量密度高和成本低,有望成为下一代锂离子电池正极的重要候选材料.然而,富锂正极材料中阴离子氧化还原反应使晶格氧不稳定,导致电压衰减和不可逆容量损失.尽管铁代无钴富锂材料可以实现较少的电压衰减,但存在严重的阳... 富锂层状氧化物因能量密度高和成本低,有望成为下一代锂离子电池正极的重要候选材料.然而,富锂正极材料中阴离子氧化还原反应使晶格氧不稳定,导致电压衰减和不可逆容量损失.尽管铁代无钴富锂材料可以实现较少的电压衰减,但存在严重的阳离子混排和较差的动力学.采用一种简单易行的高价离子掺杂策略,在Li_(1.2)Ni_(0.13)Fe_(0.13)Mn_(0.54)O_(2)(LNFMO)中掺入Mo元素,拓宽了锂层间距,为Li^(+)的传输提供了更宽的通道,改善了Li^(+)的扩散动力学,有效抑制了阳离子混排,进一步稳定了层状结构.得益于此,Mo掺杂后的富锂材料表现出显著增强的电化学性能,在0.2 C电流密度下表现出209.48 mAh/g的初始放电比容量.1C下的初始放电比容量从137.02 mAh/g提高到165.15 mAh/g;循环300次后,仍有117.49 mAh/g的放电比容量,电压衰减由2.09 mV/cycle降低为1.66 mV/cycle.本文对Mo掺杂后的正极材料进行了系统表征并揭示了循环稳定的机理,为高性能富锂正极材料的设计提供了重要参考. 展开更多
关键词 锂离子电池 富锂层状氧化物 正极材料 阳离子混排
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LiODFP在锂离子电池正极氧化分解的DFT研究
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作者 王雅婷 林钰涵 +1 位作者 刘军 施志聪 《电池》 CAS 北大核心 2024年第1期35-40,共6页
使用密度泛函理论(DFT),研究锂盐二氟二草酸磷酸锂(LiODFP)作为成膜添加剂在锂离子电池正极的作用机理。各研究体系的氧化电势理论计算值的排列顺序为:碳酸酯(包括EC、PC、EMC和DMC)>ODFP^(-)(单分子)≈碳酸酯-ODFP^(-)配合物。ODFP^... 使用密度泛函理论(DFT),研究锂盐二氟二草酸磷酸锂(LiODFP)作为成膜添加剂在锂离子电池正极的作用机理。各研究体系的氧化电势理论计算值的排列顺序为:碳酸酯(包括EC、PC、EMC和DMC)>ODFP^(-)(单分子)≈碳酸酯-ODFP^(-)配合物。ODFP^(-)优先于碳酸酯发生氧化反应,ODFP^(-)结构分解的路径比EC分子分解的路径更容易进行。EC+ODFP^(-)-e体系可能发生的分解反应路径是ODFP^(-)结构开环,生成CO、CO_(2)和自由基R1。R1可能进一步发生自由基终止反应,生成含有氟代磷酸盐单体的低聚物,从而抑制碳酸酯溶剂分子的氧化分解。 展开更多
关键词 锂离子电池 电解液 氧化分解 新型锂盐 密度泛函理论(DFT)
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钙钛矿结构Li_(0.33)La_(0.557)Ti_(0.7)Cr_(0.3)O_(3)包覆稳定富锂锰基正极
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作者 刘磊磊 薛文东 黄冰心 《电源技术》 CAS 北大核心 2024年第1期66-70,共5页
富锂锰基层状氧化物凭借超高的放电比容量和较低的价格成为了极具发展前景的锂离子电池正极材料,然而,首次库仑效率较低、容量衰减严重以及较差的倍率性能等缺点制约了其进一步的应用。选用离子-电子混合导体Li_(0.33)La_(0.557)Ti_(0.7... 富锂锰基层状氧化物凭借超高的放电比容量和较低的价格成为了极具发展前景的锂离子电池正极材料,然而,首次库仑效率较低、容量衰减严重以及较差的倍率性能等缺点制约了其进一步的应用。选用离子-电子混合导体Li_(0.33)La_(0.557)Ti_(0.7)Cr_(0.3)O_(3)作为包覆层材料,并采用共沉淀法和高温退火法将其包覆于正极颗粒上。包覆量为2%的样品性能最佳,在0.5 C下、2.0~4.8 V电压范围内,200次循环容量保持率可以达到88.2%,相比于原始样品的62.1%有了明显的提升。 展开更多
关键词 锂离子电池 富锂锰基正极 表面包覆 循环性能
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异质双碳源对LiMn_(0.8)Fe_(0.2)PO_(4)复合材料电化学性能的影响
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作者 李元超 黄卫峰 +5 位作者 梁鹏超 赵子芳 邢保艳 闫东亮 杨理 王松林 《无机化学学报》 SCIE CAS CSCD 北大核心 2024年第4期751-760,共10页
采用水基流变相辅助的固相法,以异质碳蔗糖和石墨为碳源,合成了LiMn_(0.8)Fe_(0.2)PO_(4)/C复合材料,研究了不同石墨加入方式对所制复合材料电化学性能的影响,并对所制备的LiMn_(0.8)Fe_(0.2)PO_(4)/C复合材料进行了X射线衍射(XRD)、N_... 采用水基流变相辅助的固相法,以异质碳蔗糖和石墨为碳源,合成了LiMn_(0.8)Fe_(0.2)PO_(4)/C复合材料,研究了不同石墨加入方式对所制复合材料电化学性能的影响,并对所制备的LiMn_(0.8)Fe_(0.2)PO_(4)/C复合材料进行了X射线衍射(XRD)、N_(2)吸附-脱附测试、扫描电子显微镜(SEM)、透射电子显微镜(TEM)等表征。结果表明,不同石墨包覆工艺对材料结构和电化学性能具有显著影响。前驱体煅烧后再加入石墨获得的样品纯度高,形貌呈均一的椭圆形,在0.1C下的放电比容量为149 mAh·g^(-1),达到其理论比容量的87%;在5C下最大的放电比容量为133 mAh·g^(-1);在2C倍率下经过300次循环后比容量维持在127 mAh·g^(-1),衰减率仅为1.9%,表现出了优良的循环稳定性。 展开更多
关键词 liMn_(0.8)Fe_(0.2)PO_(4)/C 双碳源包覆 水基流变相 正极材料 锂离子电池
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Mg^(2+)掺杂对富锂层状氧化物材料Li_(1.2)Mn_(0.54)Ni_(0.13)Co_(0.13)O_(2)的影响
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作者 解自奇 谭玉婷 +2 位作者 赵妮 周明东 颜文超 《辽宁石油化工大学学报》 CAS 2024年第2期22-28,共7页
Mg^(2+)作为一种电化学惰性的阳离子,由于其离子半径(0.072 nm)与Li^(+)的离子半径(0.076 nm)相近,因此被广泛应用于取代富锂层状氧化物(LLOs)材料中Li^(+)的位置。然而,Mg^(2+)对LLOs材料晶体结构的影响还存在争议。利用溶胶凝胶法成... Mg^(2+)作为一种电化学惰性的阳离子,由于其离子半径(0.072 nm)与Li^(+)的离子半径(0.076 nm)相近,因此被广泛应用于取代富锂层状氧化物(LLOs)材料中Li^(+)的位置。然而,Mg^(2+)对LLOs材料晶体结构的影响还存在争议。利用溶胶凝胶法成功制备了一系列Mg^(2+)掺杂富锂正极材料Li_(1.2-x)Mg_(x)Mn_(0.54)Ni_(0.13)Co_(0.13)O_(2),通过X射线衍射仪和X射线光电子能谱等对其晶体结构和元素价态进行了系统的研究。结果表明,Mg^(2+)掺杂导致LLOs材料晶胞参数的增加。通过与Li_(1.2)Mn_(0.54)Ni_(0.13)Co_(0.13)O_(2)材料的电化学性能对比发现,Mg^(2+)掺杂有效地提高了LLOs材料的电化学性能。经过优化后,Mg-0.03样品展现出最优异的电化学性能,在0.1 C倍率下的初始放电比容量为291.9 mA•h/g,首圈库伦效率为78.40%。 展开更多
关键词 锂离子电池 富锂层状氧化物 正极材料 溶胶凝胶法 Mg^(2+)掺杂
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液-固相法合成LiMn_(0.6)Fe_(0.4)PO_(4)的性能
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作者 李亨利 徐荣益 +1 位作者 王昭沛 李意能 《电池》 CAS 北大核心 2024年第2期205-208,共4页
磷酸锰锂(LiMnPO_(4))材料的电导率低且充放电过程易发生Jahn-Teller效应,导致电化学性能不理想。通过液-固相法合成磷酸锰铁锂(LiMn_(0.6)Fe_(0.4)PO_(4))正极材料,并对晶体结构、放电曲线特性、循环性能等进行分析。Fe均匀地掺入Mn位... 磷酸锰锂(LiMnPO_(4))材料的电导率低且充放电过程易发生Jahn-Teller效应,导致电化学性能不理想。通过液-固相法合成磷酸锰铁锂(LiMn_(0.6)Fe_(0.4)PO_(4))正极材料,并对晶体结构、放电曲线特性、循环性能等进行分析。Fe均匀地掺入Mn位形成固溶体,样品的常温电化学性能得到改善。在2.0~4.3 V循环,0.1 C倍率下的放电比容量为156.5 mAh/g;以1.0 C倍率循环2000次,容量保持率超过80%。容量衰减主要源于循环过程中正极材料颗粒产生裂纹及颗粒粉化。 展开更多
关键词 锂离子电池 正极材料 磷酸锰铁锂(liMn_(0.6)Fe_(0.4)PO_(4)) 容量衰减 掺杂 液-固相法 固溶体
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基于Cruise和Simulink的燃料电池汽车联合仿真研究
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作者 王廷宏 雷健华 《现代工程科技》 2024年第8期1-4,共4页
由于高效率、零排放等优点,燃料电池(FC)被认为是最有希望取代内燃机的发动机。但是仅靠燃料电池发动机无法满足车辆的驱动需求,尤其是在特殊瞬态工况下,同时FC发动机不能吸收制动能量。因此,通常会引入额外的动力源,如锂离子电池或超... 由于高效率、零排放等优点,燃料电池(FC)被认为是最有希望取代内燃机的发动机。但是仅靠燃料电池发动机无法满足车辆的驱动需求,尤其是在特殊瞬态工况下,同时FC发动机不能吸收制动能量。因此,通常会引入额外的动力源,如锂离子电池或超级电容器(UC)与FC发动机混合使用。使用Simulink和Cruise对FC混合动力汽车(HEV)进行联合建模与仿真,其中大部分部件都包含在Cruise中,FC发动机在Smulink中实现。然后,利用该平台对某款FC混合动力汽车及FC发动机的性能进行了评估。 展开更多
关键词 燃料电池发动机 锂离子电池 混合动力汽车
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Recent progress on the recycling technology of Li-ion batteries 被引量:11
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作者 Yuqing Wang Ning An +5 位作者 Lei Wen Lei Wang Xiaotong Jiang Feng Hou Yuxin Yin Ji Liang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2021年第4期391-419,共29页
Lithium-ion batteries(LIBs)have been widely applied in portable electronic devices and electric vehicles.With the booming of the respective markets,a huge quantity of spent LIBs that typically use either LiFePO_(4) or... Lithium-ion batteries(LIBs)have been widely applied in portable electronic devices and electric vehicles.With the booming of the respective markets,a huge quantity of spent LIBs that typically use either LiFePO_(4) or Li N_(x)Co_(y)Mn_(z)O_(2) cathode materials will be produced in the very near future,imposing significant pressure for the development of suitable disposal/recycling technologies,in terms of both environmental protection and resource reclaiming.In this review,we firstly do a comprehensive summary of the-state-of-art technologies to recycle Li N_(x)Co_(y)Mn_(z)O_(2) and LiFePO_(4)-based LIBs,in the aspects of pretreatment,hydrometallurgical recycling,and direct regeneration of the cathode materials.This closed-loop strategy for cycling cathode materials has been regarded as an ideal approach considering its economic benefit and environmental friendliness.Afterward,as for the exhausted anode materials,we focus on the utilization of exhausted anode materials to obtain other functional materials,such as graphene.Finally,the existing challenges in recycling the LiFePO_(4) and Li N_(x)Co_(y)Mn_(z)O_(2) cathodes and graphite anodes for industrial-scale application are discussed in detail;and the possible strategies for these issues are proposed.We expect this review can provide a roadmap towards better technologies for recycling LIBs,shed light on the future development of novel battery recycling technologies to promote the environmental benignity and economic viability of the battery industry and pave way for the large-scale application of LIBs in industrial fields in the near future. 展开更多
关键词 li ion battery RECYCliNG CATHODE ANODE
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SnO_2 hollow nanospheres assembled by single layer nanocrystals as anode material for high performance Li ion batteries 被引量:7
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作者 Wei Wei Ling-Xiao Song Lin Guo 《Chinese Chemical Letters》 SCIE CAS CSCD 2015年第1期124-128,共5页
SnO2 hollow nanospheres were successfully synthesized via a facile one-step solvothermal method.Characterizations show that the as-prepared SnO2 spheres are of hollow structure with a diameter at around 50 nm,and espe... SnO2 hollow nanospheres were successfully synthesized via a facile one-step solvothermal method.Characterizations show that the as-prepared SnO2 spheres are of hollow structure with a diameter at around 50 nm,and especially,the shell of the spheres is assembled by single layer SnO2 nanocrystals.The surface area of the material reaches up to 202.5 m^2/g.As an anode material for Li ion batteries,the sample exhibited improved electrochemical performance compared with commercial SnO2 particles.After cycled at high current rate of 0.5 C,1 C and 0.5 C for 20 cycles,respectively,the electrode can maintain a capacity of 509 mAh/g.The suitable shell thickness/diameter ratio endows the good structural stability of the material during cycling,which promises the excellent cycling performance of the electrode.The large surface area and the ultra thin shell ensure the high rate performance of the material. 展开更多
关键词 SNO2 Hollow nanospheres Single layer li ion batteries
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Recent progress of computational investigation on anode materials in Li ion batteries 被引量:3
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作者 Di-hua WU Zhen ZHOU 《Frontiers of physics》 SCIE CSCD 2011年第2期197-203,共7页
Computations have been widely used to explore new Li ion battery materials because of its remarkable advantages. In this review, we summarize the recent progress on computational investigation on anode materials in Li... Computations have been widely used to explore new Li ion battery materials because of its remarkable advantages. In this review, we summarize the recent progress on computational investigation on anode materials in Li ion batteries. By introducing the computational studies on Li storage capability in carbon nanotubes, graphene, alloys and oxides, we reveal that computations have successfully addressed many fundamental problems and are powerful tools to understand and design new anode materials for Li ion batteries. 展开更多
关键词 li ion batteries ANODE carbon nanotubes GRAPHENE COMPUTATion
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Silicon prepared by electro-reduction in molten salts as new energy materials 被引量:3
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作者 Tingting Jiang Xinyi Xu George Z.Chen 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2020年第8期46-61,I0002,共17页
Silicon has a large impact on the energy supply and economy in the modern world. In industry, high purity silicon is firstly prepared by carbothermic reduction of silica with the produced raw silicon being further ref... Silicon has a large impact on the energy supply and economy in the modern world. In industry, high purity silicon is firstly prepared by carbothermic reduction of silica with the produced raw silicon being further refined by a modified Siemens method. This process suffers from the disadvantages of high cost and contaminant release and emission. As an alternative, the molten salt electrolysis approach, particularly the FFC Cambridge Process(FFC: Fray-Farthing-Chen), could realize high purity silicon products with morphology-controllable nanostructures at low or mild temperatures(generally 650–900 ℃). In this article, we review the development, reaction mechanisms, and electrolysis conditions of silicon production by the FFC Cambridge Process. Applications of the silicon products from electrolysis in molten salts are also discussed in terms of energy applications, including using them as the photovoltaic element in solar cells and as the charge storage phase in the negative electrode(negatrode) of lithium ion batteries. 展开更多
关键词 ELECTROLYSIS Molten salt SIliCON NANOMATERIAL li ion battery Solar cell
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无钴富锂锰基正极材料Li_(1.2)Ni_(0.2)Mn_(0.6)O_(2)的表面改性及电化学性能研究
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作者 朱守聪 施志聪 《材料研究与应用》 CAS 2024年第2期241-247,共7页
无钴富锂锰基正极材料Li_(1.2)Ni_(0.2)Mn_(0.6)O_(2)因高比容量、低成本等优点备受关注,是极具潜力的下一代锂离子电池正极材料。然而,Li_(1.2)Ni_(0.2)Mn_(0.6)O_(2)材料存在首次库伦效率低、倍率性能差及容量衰减等问题,限制了其进... 无钴富锂锰基正极材料Li_(1.2)Ni_(0.2)Mn_(0.6)O_(2)因高比容量、低成本等优点备受关注,是极具潜力的下一代锂离子电池正极材料。然而,Li_(1.2)Ni_(0.2)Mn_(0.6)O_(2)材料存在首次库伦效率低、倍率性能差及容量衰减等问题,限制了其进一步发展。为解决此问题,采用柠檬酸溶液表面处理结合再重新煅烧方法,通过在其表面包覆一层尖晶石相,对Li_(1.2)Ni_(0.2)Mn_(0.6)O_(2)开展了表面改性研究,并对改性前后样品进行物理表征和电化学测试分析。结果表明,改性前后的Li_(1.2)Ni_(0.2)Mn_(0.6)O_(2)正极材料,形貌基本一致,均为尺寸100—400 nm的不规则颗粒,改性后的粉末颗粒边缘略有不平整。使用柠檬酸溶液表面处理后,Li_(1.2)Ni_(0.2)Mn_(0.6)O_(2)材料形成了内部为层状相、表面为尖晶石相的结构。尖晶石相的存在不仅为锂离子扩散提供了三维离子扩散通道、提高倍率性能,还可充当正极材料表面与电解液间的保护层,提高首次库伦效率,改善循环性能。改性后的Li_(1.2)Ni_(0.2)Mn_(0.6)O_(2)的首次库伦效率为92.4%,可逆比容量为292 mAh·g^(-1),与改性前相比分别提高了13.8%和22 mAh·g^(-1),并且在不同倍率下的可逆比容量和长循环容量保持率均有明显提升,表明其具有更好的倍率性能和更优的循环稳定性能。本研究提出了一种无钴富锂锰基正极材料表面改性方法,该改性方法操作简单、效果明显,可应用于不同组分的富锂正极材料,为富锂锰基正极材料的进一步发展提供了新的思路。 展开更多
关键词 锂离子电池 富锂正极材料 富锂锰基正极材料 表面改性 首次库伦效率 尖晶石相 电化学性能 可逆比容量
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Implanting a preferential solid electrolyte interphase layer over anode electrode of lithium ion batteries for highly enhanced Li^+ diffusion properties 被引量:1
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作者 Ye Kyu Kim Yoongon Kim +4 位作者 Jaejin Bae Hyunwoo Ahn Yuseong Noh Hyunsu Han Won Bae Kim 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2020年第9期285-292,I0009,共9页
The lithium-ion batteries are recognized as the most promising energy storage system,but it still does not meet the power requirements of electric vehicle batteries owing to low volumetric energy density with the trad... The lithium-ion batteries are recognized as the most promising energy storage system,but it still does not meet the power requirements of electric vehicle batteries owing to low volumetric energy density with the traditional graphite electrode system.In this study,we report the development of a novel electrode system fabricated by implantation of a solid electrolyte interphase(SEI)layer on the graphite surface.The SEI-implanted graphite electrode is made using a lithium bis(trifluoromethanesulfonyl)imide(LiTFSI)-based electrolyte and cycled with a lithium tetrafluoroborate LiBF4-based electrolyte.This new electrode system shows significantly enhanced electrochemical properties owing to the rapid and efficient diffusion of Li ions through the SEI layer between the electrolyte and electrode.This graphite electrode with its pre-formed SEI layer achieves a reversible capacity of 357 mAh g^-1 at 0.5 C after 50 cycles,which is significantly higher than that of commercial lithium-ion battery systems constructed with LiPF6(312mAh g^-1).The resulting unique electrode system could present a new avenue in SEI research for highperformance lithium-ion batteries. 展开更多
关键词 SEI layer GRAPHITE Implanting li ion diffusion liTFSI liBF4 Artificial MOBIliTY
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Unveiling the role of lithiophilic sites denseness in regulating lithium ion deposition 被引量:1
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作者 Tianlai Wu Yongyin Wang +6 位作者 Weicai Zhang Kaixin Lu Jieyin Tan Mingtao Zheng Yong Xiao Yingliang Liu Yeru Liang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2022年第8期324-332,I0009,共10页
The construction of lithiophilic sites is an effective way to achieve uniform lithium(Li)ion deposition for stably cycling Li metal batteries.However,in-depth investigations involving lithiophilic sites denseness(LSD)... The construction of lithiophilic sites is an effective way to achieve uniform lithium(Li)ion deposition for stably cycling Li metal batteries.However,in-depth investigations involving lithiophilic sites denseness(LSD)in impacting Li ion deposition remain unknown.Herein we propose an insight into this issue by probing the effect of LSD on determining the Li ion deposition.Experimental characterization and theoretical simulation demonstrate that rational LSD plays a vital role in both Li nucleation and the subsequent Li ion plating behaviors.By tailoring the LSD from low to high,the accompanied Li nucleation overpotentials continuously decrease.Additionally,the Li ion mobility increases first and then weakens in the subsequent Li ion plating stage.Consequently,the Li metal with a moderate LSD allows a dendritefree morphology and satisfactory long-term cycling performances.This work affords a deeper fundamental understanding of lithiophilic chemistry that directs the development of efficient strategies to realize dendrite-free Li metal batteries. 展开更多
关键词 li metal batteries lithiophilic sites denseness li nucleation li ion plating behaviour li dendrite inhibition
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Net-C18:A Predicted Two-Dimensional Planar Carbon Allotrope and Potential for an Anode in Lithium-Ion Battery 被引量:1
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作者 Xing Hong Cai Qiang Yang +1 位作者 Shaohui Zheng Min Wang 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2021年第3期458-464,共7页
Net-C18,a predicted two-dimensional(2D)graphene-like carbon allotrope,is investigated via first-principles calculations.Its space group is Pmmm.There are 18 carbon atoms per cell.Net-C18 has five-,six-,and eight-membe... Net-C18,a predicted two-dimensional(2D)graphene-like carbon allotrope,is investigated via first-principles calculations.Its space group is Pmmm.There are 18 carbon atoms per cell.Net-C18 has five-,six-,and eight-membered rings.Net-C18 may be formed by adding even pairs of carbon atoms on the top of hexagons to reconstruct new five-and eight-membered rings,extending the strategy of Haeckelite.Compared to that of graphene(-9.28 e V atom^(-1)),the total energy of net-C18(-9.15 e V atom^(-1))is only 0.13 e V atom^(-1)higher,revealing that net-C18 is energetically metastable.The calculations of phonon and ab initio molecular dynamics(AIMD)demonstrate dynamical and thermal stability of net-C18.The independent elastic constants of net-C18 meet the criterial for the mechanical stability of 2D structure.Its in-plane stiffness along x or y axis is comparably large.The AIMD results reveal that net-C18 has good thermal stability at 1500 K.The band structure also demonstrates that it is metallic.Furthermore,the diffusion of Li atoms on net-C18 has a low energy barrier(0.32 e V),and net-C18 has a low open-circuit voltage(0.024 V)and a high theoretical specific capacity(403 m Ah g^(-1)).Thus,net-C18 may provide high-temperature resistant,flexible electrode in electronics and a promising metallic anode in lithium-ion battery.The proposed formation of net-C18 may open a new pattern defect for the designs of new carbon allotropes. 展开更多
关键词 anode material first-principles calculations li ion batteries two-dimensional materials
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Three-dimensional Li-ion transportation in Li_(2)MnO_(3)-integrated LiNi_(0.8)Co_(0.1)Mn_(0.1)O_(2)
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作者 Xue Huang Jianqing Zhao +5 位作者 Wenchang Zhu Machuan Hou Tong Zhou Liangmin Bu Lijun Gao Wei Zhang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2021年第12期376-384,I0009,共10页
Ni-rich layered cathodes(LiNi_xCo_yMn_(2)O_(2))have recently drawn much attention due to their high specific capacities.However,the poor rate capability of LiNi_xCo_yMn_(2)O_(2),which is mainly originated from the two... Ni-rich layered cathodes(LiNi_xCo_yMn_(2)O_(2))have recently drawn much attention due to their high specific capacities.However,the poor rate capability of LiNi_xCo_yMn_(2)O_(2),which is mainly originated from the twodimensional diffusion of Li ions in the Li slab and Li^(+)/Ni^(2+)cation mixing that hinder the Li^(+)diffusion,has limited their practical application where high power density is needed.Here we integrated Li_(2)MnO_(3)nanodomains into the layered structure of a typical Ni-rich LiNi_(0.8)Co_(0.1)Mn_(0.1)O_(2)(NCM811)material,which minimized the Li^(+)/Ni^(2+)cationic disordering,and more importantly,established grain boundaries within the NCM811 matrix,thus providing a three-dimensional diffusion channel for Li ions.Accordingly,an average Li-ion diffusion coefficient(D_(Li+))of the Li_(2)MnO_(3)-integrated LiNi_(0.8)Co_(0.1)Mn_(0.1)O_(2)(NCM811-I)during charge/discharge was calculated to be approximately 6*10^(-10)cm~2 S^(-1),two times of that in the bare NCM811(3*10^(-10)cm~2 S^(-1)).The capacity delivered by the NCM811-I(154.5 mAh g^(-1))was higher than that of NCM811(141.3 mAh g^(-1))at 2 C,and the capacity retention of NCM811-I increased by 13.6%after100 cycles at 0.1 C and 13.4%after 500 cycles at 1 C compared to NCM811.This work provides a valuable routine to improve the rate capability of Ni-rich cathode materials,which may be applied to other oxide cathodes with sluggish Li-ion transportation. 展开更多
关键词 Ni-rich layered cathode li_(2)MnO_(3) Three-dimensional diffusion of li ions Rate performance
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Microwave synthesis of Li_2FeSiO_4 cathode materials for lithium-ion batteries 被引量:20
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作者 Zhong Dong Peng Yan Bing Cao Guo Rong Hu Ke Du Xu Guang Gao Zheng Wei Xiao 《Chinese Chemical Letters》 SCIE CAS CSCD 2009年第8期1000-1004,共5页
A novel synthetic method of microwave processing to prepare Li2FeSiO4 cathode materials is adopted. The Li2FeSiO4 cathode material is prepared by mechanical ball-milling and subsequent microwave processing. Olivin-typ... A novel synthetic method of microwave processing to prepare Li2FeSiO4 cathode materials is adopted. The Li2FeSiO4 cathode material is prepared by mechanical ball-milling and subsequent microwave processing. Olivin-type Li2FeSiO4 sample with uniform and fine particle sizes is successfully and fast synthesized by microwave heating at 700 ℃ in 12 rain. And the obtained Li2FeSiO4 materials show better electrochemical performance and microstructure than those of Li2FeSiO4 sample by the conventional solidstate reaction. ?2009 Yan Bing Cao. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved. 展开更多
关键词 li-ion battery Cathode material Microwave synthesis li2FESIO4
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Si-Based Anode Materials for Li-Ion Batteries:A Mini Review 被引量:17
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作者 Delong Ma Zhanyi Cao Anming Hu 《Nano-Micro Letters》 SCIE EI CAS 2014年第4期347-358,共12页
Si has been considered as one of the most attractive anode materials for Li-ion batteries(LIBs) because of its high gravimetric and volumetric capacity. Importantly, it is also abundant, cheap, and environmentally ben... Si has been considered as one of the most attractive anode materials for Li-ion batteries(LIBs) because of its high gravimetric and volumetric capacity. Importantly, it is also abundant, cheap, and environmentally benign. In this review, we summarized the recent progress in developments of Si anode materials. First, the electrochemical reaction and failure are outlined, and then, we summarized various methods for improving the battery performance, including those of nanostructuring, alloying, forming hierarchic structures, and using suitable binders. We hope that this review can be of benefit to more intensive investigation of Si-based anode materials. 展开更多
关键词 li-ion batteries ANODE Si High capacity NANOMATERIALS
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2D titanium carbide(MXene) electrodes with lower-F surface for high performance lithium-ion batteries 被引量:10
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作者 Ming Lu Haojie Li +9 位作者 Wenjuan Han Junnan Chen Wen Shi Jiaheng Wang Xiang-Min Meng Jingang Qi Haibo Li Bingsen Zhang Wei Zhang Weitao Zheng 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2019年第4期148-153,共6页
MXene has shown distinctive advantages as anode materials of lithium-ion batteries. However, local surface chemistry, which was confirmed that can block ion transfer and limit redox reaction, has a significant effect ... MXene has shown distinctive advantages as anode materials of lithium-ion batteries. However, local surface chemistry, which was confirmed that can block ion transfer and limit redox reaction, has a significant effect on electrochemical performance. Herein, annealing MXene under hydrogen was employed for removing-F and turning-OH to-O terminations. We demonstrate that it improves the kinetics of Li-ion transport between the electrolyte and electrode. As a result, a lower interfacial charge transfer impedance was obtained. The electrochemical measurement exhibited that a nearly 2-fold increase of specific capacity was achieved for the annealed MXene. 展开更多
关键词 Ti3C2 MXene li-ion HYDROGEN -F content
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