Mechanism Underlying the Reduction of Aprotic Carbonates in Li-Ion Batteries: Insights from Electronic Structure Analysis
Mechanism Underlying the Reduction of Aprotic Carbonates in Li-Ion Batteries: Insights from Electronic Structure Analysis
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锂离子电池中非质子碳酸盐还原的机制：来自电子结构分析的见解
DOI：
10.1149/2.002406eel
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发表时间：
2014
影响因子：
--
通讯作者：
Dai Yin
中科院分区：
文献类型：
--
作者：
Wu Yang;Hu Na;Wei Lihong;Dai Yin
我们已经提供了一个全面的洞察力的“EC-PC的差距”的基础上的理论研究溶剂化Li+在LIBs。当n= 3时，得到两个还原中间体”P”和”W”。EC基电解液有利于P中间体的形成，并通过几乎无势垒的反应进行快速开环分解。然而，在基于PC的电解质的情况下，Li+（PC）3的稳定的W中间体倾向于插入到石墨层中，而不是经历分解过程。对于VC作为添加剂，溶剂间的弱相互作用，如氢键和lp-π相互作用，被认为是重要的因素。
We have provided a comprehensive insight on the" EC-PC disparity" based on the theoretical studies of solvated Li+ in LIBs. Two reductive intermediates," P" and" W" are obtained for n= 3. The EC-based electrolyte favors the formation of P intermediate and undergoes a fast ring-opening decomposition via a nearly barrierless reaction. However, in case of the PC-based electrolyte, the stable W intermediate of Li+(PC) 3 prefers to intercalate into the graphite layers, instead of undergoing the decomposition process. For VC as an additive, the weak interactions between the solvents, such as H-bond and lp-π interactions, are considered to be the important factors.