Interface electrochemistry in conversion materials for Li-ion batteries
Interface electrochemistry in conversion materials for Li-ion batteries
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DOI：
10.1039/c0jm04202a
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发表时间：
2011-01-01
影响因子：
--
通讯作者：
Doublet, M. -L.
中科院分区：
文献类型：
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作者：
Dalverny, A. -L.;Filhol, J. -S.;Doublet, M. -L.
本文提出了一种基于多界面超晶格方法的新方法，通过第一性原理DFT或DFT + U计算来研究转化反应中的界面电化学。这种方法被施加到CoO电极，其中几个实验数据是可用的，并描述了主要的界面效应通过三个相互依赖的描述符，即化学（界面键合），机械（应力）和电气/电化学（电偏压）的描述符。由于这种分解，在CoO转换过程中发生的最可能的接口已被确定，并提出了一个可能的电极形态。此外，除了外部氧化还原电位的多界面超晶格揭示了不对称的电化学界面的现象，在充电和放电，脱落一些光到观察到的CoO转换/再转换的电压滞后。
This work presents a new methodology based on a multi-interface superlattice approach to investigate interface electrochemistry in conversion reactions, through first-principles DFT or DFT + U calculations. This method is applied to the CoO electrode for which several experimental data are available, and describes the main interface effects by means of three interdependent descriptors, namely the chemical (interface bonding), the mechanical (stress) and the electrical/electrochemical (electric bias) descriptors. Thanks to this decomposition, the most probable interfaces occurring during the CoO conversion have been determined, and a probable electrode morphology has been proposed. Furthermore, the addition of an external redox potential to the multi-interface superlattice has revealed asymmetric electrochemical interface phenomena in charge and discharge, shedding some light into the voltage hysteresis observed for the CoO conversion/reconversion.