Issue 5, 2020

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

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

Supplementary files

Article information

Article type
Paper
Submitted
15 Sep 2019
Accepted
21 Dec 2019
First published
24 Dec 2019

J. Mater. Chem. A, 2020,8, 2613-2617

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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