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Chemical Decomposition of the TFSI Anion under Aqueous Basic Conditions
oleh: Arthur France-Lanord, Fabio Pietrucci, A. Marco Saitta, Jean-Marie Tarascon, Alexis Grimaud, Mathieu Salanne
Format: | Article |
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Diterbitkan: | American Physical Society 2022-05-01 |
Deskripsi
Understanding the interfacial reactivity of aqueous electrolytes is crucial for their use in future batteries. We investigate the reactivity of the bis(trifluoromethane)sulfonimide anion when exposed to a strongly basic medium, by means of ab initio molecular dynamics and enhanced sampling techniques. In particular, we study the nucleophilic attack by the hydroxide anion, which was proposed as a mechanism for the formation of the solid electrolyte interphase at the negative electrode with water-in-salt electrolytes. While in the gas phase we recover a stable gaseous product, namely fluoroform, we observe the formation of trifluoromethanol in strong basic conditions, which then rapidly deprotonates to form CF_{3}O^{−}. This anion was suggested recently as a key compound leading to the formation of a solid electrolyte interphase on an Si-C anode. Such an approach could be leveraged to discover convenient additives leading to the formation of a stable interphase.