Layered-to-Spinel Phase Transition in Li x MnO2
Layered-to-Spinel Phase Transition in Li x MnO2
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DOI：
10.1149/1.1368896
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发表时间：
2001-06
影响因子：
--
通讯作者：
J. Reed;G. Ceder;Anton Van der Ven
中科院分区：
文献类型：
--
作者：
J. Reed;G. Ceder;Anton Van der Ven
从头计算表明，部分岩化的层状转变为尖晶石的过程分为两个阶段。在第一阶段，相当一部分Mn和Li离子迅速占据四面体位点，形成亚稳中间体。第二阶段涉及更困难的锰和锂离子的协调重排，形成尖晶石。Mn向Li层迁移的敏感性受氧化态的控制，这表明有多种抑制转变的方法。这些策略可以证明是有用的，在创造优越的锰基正极材料。©2001电化学学会。版权所有。
Ab initio calculations suggest that partially lithiated layered transforms to spinel in a two-stage process. In the first stage, a significant fraction of the Mn and Li ions rapidly occupy tetrahedral sites, forming a metastable intermediate. The second stage involves a more difficult coordinated rearrangement of Mn and Li ions to form spinel. This behavior is contrasted to The susceptibility of Mn for migration into the Li layer is found to be controlled by oxidation state, which suggests various means of inhibiting the transformation. These strategies could prove useful in the creation of superior Mn-based cathode materials.© 2001 The Electrochemical Society. All rights reserved.