The stability and reaction mechanism of a LiF/electrolyte interface: insight from density functional theory. Issue 5 (15th January 2020)

• Record Type: Journal Article
• Authors: Zhang, Bingkai; Lin, Zhan; Chen, Haibiao; Wang, Lin-Wang; Pan, Feng
• Is Part Of: Journal of materials chemistry. Volume 8:Issue 5(2020)
• Page Start: 2613
• Page End: 2617
• Publication Date: 2020-01-15
• Subjects: Materials -- Research -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental sciences -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c9ta10170e
• Languages: English
• ISSNs: 2050-7488

Abstract

Abstract : A molecular-level understanding of interfacial reactions and dynamics at the sLiF/LE interface in Li-metal battery systems inspire future work in sLiF coating layer for electrode and electrolyte applications. 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.