New insight into Li/Ni disorder in layered cathode materials for lithium ion batteries: a joint study of neutron diffraction, electrochemical kinetic analysis and first-principles calculations
New insight into Li/Ni disorder in layered cathode materials for lithium ion batteries: a joint study of neutron diffraction, electrochemical kinetic analysis and first-principles calculations
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DOI：
10.1039/c6ta08448f
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发表时间：
2017-01
影响因子：
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通讯作者：
Enyue Zhao;Lincan Fang;Minmin Chen;Dongfeng Chen;Qingzhen Huang;Zhong-bo Hu;Qing-Bo Yan;Meimei Wu-
中科院分区：
文献类型：
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作者：
Enyue Zhao;Lincan Fang;Minmin Chen;Dongfeng Chen;Qingzhen Huang;Zhong-bo Hu;Qing-Bo Yan;Meimei Wu-
虽然层状正极材料LiNixMnyCo 1 −x− yO 2因其众多优点而备受关注，但Li/Ni无序问题严重限制了其电化学性能。阐明Li/Ni无序、Li+迁移阻力、电化学动力学和电化学性能之间的关系，对于更好地优化层状正极材料具有重要意义。本文以LiNixMnyCo 1 −x− yO 2正极材料为研究对象，结合中子衍射技术、电化学动力学分析技术和第一性原理计算方法，研究了其晶体结构、抗锂离子迁移能力、电化学动力学和电化学性能之间的关系。结果表明，更多的Li+/Ni 2+离子交换将缩小板间空间的厚度，导致更高的Li+离子迁移势垒和较差的电化学动力学，所有这些都应该是有限的电化学性能的原因。
Although layered cathode materials LiNixMnyCo1−x−yO2 have attracted much attention due to their number of advantages, the issue of Li/Ni disorder seriously restricts their electrochemical properties. It is very important and pivotal for the better optimization of layered cathode materials to clearly explain the detailed relationships among the Li/Ni disorder, Li+ migration resistance, electrochemical kinetics and electrochemical properties. Here we focus on the LiNixMnyCo1−x−yO2 cathode material and report relationships among the crystal structures, Li+ migration resistance, electrochemical kinetics and electrochemical properties by combining neutron diffraction techniques, electrochemical kinetic analysis techniques and first-principles calculation methods. The results suggest that more Li+/Ni2+ ion exchange will shrink the inter-slab space thickness, causing a higher Li+ ion migration barrier and inferior electrochemical kinetics, all of which should be responsible for the limited electrochemical properties.