4.6 Article

Towards higher electrochemical stability of electrolytes: lithium salt design through in silico screening

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Summary: Based on density funtional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations, it is shown that [(TMEDA)BH2](+) based ILs exhibit good stability on the lithium metal surface during the initial stages of solid-electrolyte interphase (SEI) layer formation. The boronium cation displays strong chemical stability, reducing the likelihood of unwanted side reactions with the lithium anode.

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