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Issue 5, 2020
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The stability and reaction mechanism of a LiF/electrolyte interface: insight from density functional theory

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Abstract

In a Li-metal battery, a solid lithium fluoride (sLiF) film, as a coating layer, is widely used to stabilize both the Li-metal and the liquid electrolyte (LE) to suppress unwanted redox shuttles. The sLiF/LE interface significantly affects the performance of the Li-metal battery. Here, to understand the chemistry and the Li-ion transport properties of the solid–liquid interface, we study interfacial reactions and dynamics at the interface between sLiF and a liquid electrolyte (EC, DMC, and LiPF6) by using a quantum mechanics method. LiPF6 is found to be chemically unstable at the sLiF/LE interface, and a resistive solid–liquid electrolyte interphase (SLEI) for Li-ion transport forms at the interface. The mobility of the electrolyte molecules and Li-ions near the sLiF/LE interface is much lower than that in a bulk liquid electrolyte. Such a molecular-level understanding of the interfacial processes provides the basis to develop a new interface between a solid and a liquid electrolyte for better Li-ion batteries.

Graphical abstract: The stability and reaction mechanism of a LiF/electrolyte interface: insight from density functional theory

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Article information


Submitted
15 Sep 2019
Accepted
21 Dec 2019
First published
24 Dec 2019

J. Mater. Chem. A, 2020,8, 2613-2617
Article type
Paper

The stability and reaction mechanism of a LiF/electrolyte interface: insight from density functional theory

B. Zhang, Z. Lin, H. Chen, L. Wang and F. Pan, J. Mater. Chem. A, 2020, 8, 2613
DOI: 10.1039/C9TA10170E

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