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Fluorinated Boron-Based Anions for Higher Voltage Li Metal Battery Electrolytes.

ABSTRACT: Lithium metal batteries (LMBs) require an electrolyte with high ionic conductivity as well as high thermal and electrochemical stability that can maintain a stable solid electrolyte interphase (SEI) layer on the lithium metal anode surface. The borate anions tetrakis(trifluoromethyl)borate ([B(CF₃)₄]^-), pentafluoroethyltrifluoroborate ([(C₂F₅)BF₃]^-), and pentafluoroethyldifluorocyanoborate ([(C₂F₅)BF₂(CN)]^-) have shown excellent physicochemical properties and electrochemical stability windows; however, the suitability of these anions as high-voltage LMB electrolytes components that can stabilise the Li anode is yet to be determined. In this work, density functional theory calculations show high reductive stability limits and low anion-cation interaction strengths for Li[B(CF₃)₄], Li[(C₂F₅)BF₃], and Li[(C₂F₅)BF₂(CN)] that surpass popular sulfonamide salts. Specifically, Li[B(CF₃)₄] has a calculated oxidative stability limit of 7.12 V vs. Li⁺/Li⁰ which is significantly higher than the other borate and sulfonamide salts (≤6.41 V vs. Li⁺/Li⁰). Using ab initio molecular dynamics simulations, this study is the first to show that these borate anions can form an advantageous LiF-rich SEI layer on the Li anode at room (298 K) and elevated (358 K) temperatures. The interaction of the borate anions, particularly [B(CF₃)₄]^-, with the Li⁺ and Li anode, suggests they are suitable inclusions in high-voltage LMB electrolytes that can stabilise the Li anode surface and provide enhanced ionic conductivity.

SUBMITTER: Clarke-Hannaford J

PROVIDER: S-EPMC8466916 | biostudies-literature |

REPOSITORIES: biostudies-literature

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