共查询到18条相似文献,搜索用时 125 毫秒
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锂离子电池的发展主要依赖于电极材料的突破,解决现有电极材料存在的问题和预测新型未知材料是提高锂离子电池性能的关键,而第一性原理计算的出现能够较好的满足这一需求。本文介绍了第一性原理计算在锂离子电池正极材料研究方面的原理和应用,并对该原理在正极材料的平均嵌锂电压计算,嵌/脱锂机理、结构稳定性研究及新材料预测等方面的应用进行了详细论述,并指出了这一理论计算工具在电池材料设计过程中的重要性和局限性。 相似文献
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相较于目前主流的锂离子电池,钠离子电池成本相对较低,因而有望在未来大规模储能系统中获得重要应用,然而其实用化进程仍受制于缺少合适的正负极材料,特别是性能优异且实用化的负极材料.钠离子电池与锂离子电池具有相似的工作原理,但钠离子和锂离子在碳负极材料中的储存行为却有着很大的不同.总体而言,碳材料仍是目前最有望促进钠离子电池实用化的关键负极材料.本文系统总结并分析了目前已有碳材料中钠离子的储存机制,对负极材料的设计思路和研究进展进行了概述,着重阐述了商用化碳分子筛在钠离子电池中的实用化前景.最后,本文对钠离子电池中碳负极材料的未来发展方向进行了展望. 相似文献
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锂离子电池又称"摇椅电池",是一种新型高效绿色二次电池,其原理为电池中锂离子在正负极间来回脱出和嵌入,这与普通二次电池不同.其基本构成材料为正极材料、负极材料、电解质及隔膜,各种材料的性能直接影响锂离子电池的性能. 相似文献
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锂离子电池的应用涉及了正负极和电解质等关键材料,材料中的锂离子扩散属于最核心的微观过程。通过实验测量和理论计算可以找到锂离子扩散激活能小的优秀材料,但是通过一个好的激活能参数,我们不能明确它的影响因素是什么,也无法实现优化现有材料和发现新的锂电材料的目的。本文利用材料基因组计划(MGI)的研究思路,利用第一性原理计算得到的40多种典型体系的激活能参数,结合能带结构特征的计算结果,并通过数据分析,明确了晶格结构中影响锂离子扩散激活能的因素,确定出价带宽度和价带中d电子轨道比例数等基因参数影响激活能的规律。这些结果反映了锂离子材料能带整体特征研究的必要性,也体现了MGI研究方法的优势和特点。 相似文献
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进一步提高电池的能量密度是动力电池发展的主题和趋势,而关键材料是其基础.本文从锂离子动力电池正、负极材料,隔膜及电解液等几个方面,对锂离子动力电池关键材料的发展趋势进行评述.开发高电压、高容量的正极新材料成为动力锂离子电池比能量大幅度提升的主要途径;负极材料将继续朝低成本、高比能量、高安全性的方向发展,硅基负极材料将全面替代其他负极材料成为行业共识.此外,本文还对锂离子动力电池正极、负极材料等的选择及匹配技术、动力电池安全性、电池制造工艺等的关键技术进行了简要分析,并提出了锂离子动力电池研究中应予以关注的基础科学问题. 相似文献
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硅基负极材料是提升锂离子电池能量密度的重要材料基础,负极粘结剂性能的优劣是影响硅基负极材料推广应用的关键因素。本文全面综述了锂离子电池负极粘结剂材料的研究及应用进展,详细阐述了粘结剂对于硅基负极材料及锂离子电池电化学性能的影响,简要介绍了目前常用的羧甲基纤维素(CMC)、聚丙烯酸(PAA)、海藻酸盐(Alg)三种硅基负极粘结剂的特点,重点讨论了聚酰亚胺(PI)材料作为负极粘结剂的优势,其分子结构可设计、形变可逆、高强高模等优点有望抑制硅基负极体积膨胀并避免颗粒粉化,系统综述了目前PI在硅基负极粘结剂中的研究进展。在此基础上,为PI粘结剂后续研究提供了新的方法策略,为锂离子电池负极粘结剂的开发和应用提供了新的设计理念。 相似文献
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Xiang Chen Xin Shen Prof. Bo Li Hong‐Jie Peng Dr. Xin‐Bing Cheng Bo‐Quan Li Xue‐Qiang Zhang Prof. Jia‐Qi Huang Prof. Qiang Zhang 《Angewandte Chemie (International ed. in English)》2018,57(3):734-737
Lithium and sodium metal batteries are considered as promising next‐generation energy storage devices due to their ultrahigh energy densities. The high reactivity of alkali metal toward organic solvents and salts results in side reactions, which further lead to undesirable electrolyte depletion, cell failure, and evolution of flammable gas. Herein, first‐principles calculations and in situ optical microscopy are used to study the mechanism of organic electrolyte decomposition and gas evolution on a sodium metal anode. Once complexed with sodium ions, solvent molecules show a reduced LUMO, which facilitates the electrolyte decomposition and gas evolution. Such a general mechanism is also applicable to lithium and other metal anodes. We uncover the critical role of ion–solvent complexation for the stability of alkali metal anodes, reveal the mechanism of electrolyte gassing, and provide a mechanistic guidance to electrolyte and lithium/sodium anode design for safe rechargeable batteries. 相似文献
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Jaesang Yoon Woosung Choi Taewhan Kim Hyunwoo Kim Yun Seok Choi Ji Man Kim Won-Sub Yoon 《Journal of Energy Chemistry》2021,(2):276-284,I0010
Nanostructured transition metal oxides,employed as anode materials for lithium-ion batteries,exhibit a higher capacity than the theoretical capacity based on the conversion reaction.To date,the reasons behind this phenomenon are unclear.For the one-step evolution of anode material for lithium-ion batteries,it is essential to understand the lithium storage reaction mechanism of the anode material.Herein,we provide a detailed report on the lithium storage and release mechanism of MnO2,using synchrotron-based X-ray techniques.X-ray diffraction and X-ray absorption spectroscopy results indicate that during the first discharge,MnO2 is reduced in the order of MnO2→LixMnO2(1相似文献
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《Journal of Energy Chemistry》2018,(6)
To design the high-energy-density Li-ion batteries, the anode materials with high specific capacity have attracted much attention. In this work, we adopt the first principles calculations to investigate the possibility of a new two dimensional boron material, named BG, as anode material for Li-ion batteries. The calculated results show that the maximum theoretical specific capacity of B_G is 1653 m Ah g~(-1)(LiB1.5).Additionally, the energy barriers of Li ion and Li vacancy diffusion are 330 meV and 110 meV, respectively, which imply fast charge and discharge ability for BGas an anode material. The theoretical findings reported in this work suggest that BGis a potential candidate as anode material of high-energy-density Li-ion batteries. 相似文献
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锂离子储能器件具有高能量密度与绿色环保等优点, 在未来新能源汽车和大规模储能领域中将显示出巨大的潜力. 然而, 由于传统锂离子负极材料如石墨、 硅存在电化学动力学缓慢与高倍率下的安全性等问题, 无法满足目前能源消费终端日益增长的快速充放电性能要求. 因此, 开发有利于锂离子快速嵌入/脱出、 安全性与稳定性优异的负极材料至关重要. 相比于传统的负极材料, 铌基氧化物具有合适的理论容量、 更安全的工作电位、 稳定且快速的离子传输通道等优点. 本文综述了高倍率铌基氧化物负极材料在锂离子储能器件领域的最新研究进展, 重点介绍了典型铌基氧化物的储锂机理与改性手段, 并对铌基氧化物负极材料未来的发展与挑战进行了展望. 相似文献
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Highly Stable Lithium Metal Batteries Enabled by Regulating the Solvation of Lithium Ions in Nonaqueous Electrolytes 下载免费PDF全文
Xue‐Qiang Zhang Xiang Chen Dr. Xin‐Bing Cheng Bo‐Quan Li Xin Shen Chong Yan Prof. Jia‐Qi Huang Prof. Qiang Zhang 《Angewandte Chemie (International ed. in English)》2018,57(19):5301-5305
Safe and rechargeable lithium metal batteries have been difficult to achieve because of the formation of lithium dendrites. Herein an emerging electrolyte based on a simple solvation strategy is proposed for highly stable lithium metal anodes in both coin and pouch cells. Fluoroethylene carbonate (FEC) and lithium nitrate (LiNO3) were concurrently introduced into an electrolyte, thus altering the solvation sheath of lithium ions, and forming a uniform solid electrolyte interphase (SEI), with an abundance of LiF and LiNxOy on a working lithium metal anode with dendrite‐free lithium deposition. Ultrahigh Coulombic efficiency (99.96 %) and long lifespans (1000 cycles) were achieved when the FEC/LiNO3 electrolyte was applied in working batteries. The solvation chemistry of electrolyte was further explored by molecular dynamics simulations and first‐principles calculations. This work provides insight into understanding the critical role of the solvation of lithium ions in forming the SEI and delivering an effective route to optimize electrolytes for safe lithium metal batteries. 相似文献
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《Electrochemistry communications》2007,9(4):754-760
In this study, we present an alternative pathway for the surface modification of anode materials of lithium ion batteries via molecular design. Aromatic multilayers of lithium benzoate were covalently attached to the surface of natural graphite through diazonium chemistry, and the resulting graphite exhibited superior electrochemical performance as anode material of lithium ion batteries. The mechanism responsible for the improved electrochemical behavior was ascribed to the formation of a stable and compact passive film that can accommodate the volume change of graphite particles. Due to the diversity and reliability of diazonium chemistry, this study may provide a new strategy to modify the conventional anode or even cathode materials of lithium ion batteries. 相似文献
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