2020
DOI: 10.1021/acs.langmuir.0c01652
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Not All Fluorination Is the Same: Unique Effects of Fluorine Functionalization of Ethylene Carbonate for Tuning Solid-Electrolyte Interphase in Li Metal Batteries

Abstract: Li metal batteries (LMBs) are crucial for electrifying transportation and aviation. Engineering electrolytes to form desired solid-electrolyte interphase (SEI) is one of the most promising approaches to enable stable long-lasting LMBs. Among the liquid electrolytes explored, fluoroethylene carbonate (FEC) has seen great success in leading to desirable SEI properties for enabling stable cycling of LMBs. Given the many facets to desirable SEI properties, numerous descriptors and mechanisms have been proposed. To… Show more

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Cited by 28 publications
(33 citation statements)
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“…A recent literature on lithium metal batteries also supports our finding of the relation between LiF formation and surface F-abstraction mechanism. 70 This finding also consolidates the differences in LiF formation reaction mechanisms along with various oligomerization species detected in experiments: EC•, PFEC oligomer, vinoxyl radical, and PFEO. The chemical structure of EC•, PFEC oligomer, vinoxyl radical, and PFEO as products of FEC decomposition and oligomerization as obtained from our AIMD simulations are shown in Figure 6.…”
Section: Adsorption Configurations Of Ethoxide-li-ec and Ethoxide-li-fec Complexes Were Found To Be Very Similar And Changing The Electrosupporting
confidence: 78%
“…A recent literature on lithium metal batteries also supports our finding of the relation between LiF formation and surface F-abstraction mechanism. 70 This finding also consolidates the differences in LiF formation reaction mechanisms along with various oligomerization species detected in experiments: EC•, PFEC oligomer, vinoxyl radical, and PFEO. The chemical structure of EC•, PFEC oligomer, vinoxyl radical, and PFEO as products of FEC decomposition and oligomerization as obtained from our AIMD simulations are shown in Figure 6.…”
Section: Adsorption Configurations Of Ethoxide-li-ec and Ethoxide-li-fec Complexes Were Found To Be Very Similar And Changing The Electrosupporting
confidence: 78%
“…Additionally, we find that the presence of LiPF 6 may have an impact on the solvent decomposition, which is quite different from our previous study involving fluorinated cyclic carbonates. 59 The simulation setups and the computational methods, including the implementation of the statistical analyses, are explained in detail in the Supporting Information.…”
mentioning
confidence: 99%
“…This is plausible because the SEI varies depending on the orientation of the underlying lithium. [29] As already observed by Yamaki et al, [21] crystalline defects (tips and kinks) can control later stages of growth. They and others [22,30] attribute the early growth of the whiskers to the release of mechanical stresses and the extrusion of metal.…”
Section: Variation Of Rates and Resulting Morphologiesmentioning
confidence: 74%