电解质
硫代磷酸盐
电池(电)
材料科学
电化学
锂(药物)
电极
阴极
电化学窗口
涂层
电导率
化学工程
电阻式触摸屏
离子
相(物质)
离子电导率
纳米技术
化学物理
快离子导体
热力学
化学
计算机科学
物理化学
物理
医学
功率(物理)
内分泌学
有机化学
工程类
计算机视觉
作者
W. Lance Richards,Lincoln J. Miara,Yan Wang,Jae Chul Kim,Gerbrand Ceder
标识
DOI:10.1021/acs.chemmater.5b04082
摘要
Development of high conductivity solid-state electrolytes for lithium ion batteries has proceeded rapidly in recent years, but incorporating these new materials into high-performing batteries has proven difficult. Interfacial resistance is now the limiting factor in many systems, but the exact mechanisms of this resistance have not been fully explained - in part because experimental evaluation of the interface can be very difficult. In this work, we develop a computational methodology to examine the thermodynamics of formation of resistive interfacial phases. The predicted interfacial phase formation is well correlated with experimental interfacial observations and battery performance. We calculate that thiophosphate electrolytes have especially high reactivity with high voltage cathodes and a narrow electrochemical stability window. We also find that a number of known electrolytes are not inherently stable but react in situ with the electrode to form passivating but ionically conducting barrier layers. As a reference for experimentalists, we tabulate the stability and expected decomposition products for a wide range of electrolyte, coating, and electrode materials including a number of high-performing combinations that have not yet been attempted experimentally.
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