The (In-)Stability of the Ionic Liquids [(TMEDA)BH2][TFSI] and -[FSI] on the Li(001) Surface

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Clarke-Hannaford, JonathanCommonwealth Scientific and Industrial Research Organisation (CSIRO),RMIT University (author)

The (In-)Stability of the Ionic Liquids [(TMEDA)BH2][TFSI] and -[FSI] on the Li(001) Surface

Article/chapterEnglish2021

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2021-04-15
Wiley,2021

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LIBRIS-ID:oai:research.chalmers.se:9fbb3006-a23a-4462-84c8-5f0eab6839b6
https://research.chalmers.se/publication/524014URI
https://doi.org/10.1002/batt.202100025DOI

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Language:English
Summary in:English

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Subject category:ref swepub-contenttype

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Electrolytes that can enable the use of a Li metal anode at a vast 3860 mAh/g, in place of currently used graphite anodes (372 mAh/g), are required for the advancement of next-generation rechargeable Li batteries. Both quaternary ammonium and boronium (trimethylamine)(dimethylethylamine)dihydroborate [NNBH2](+) cation-based ionic liquids (ILs) show high electrochemical stability windows and thermal stability for use in Li batteries. Cyclization of the former cation shows improved electrolyte stability compared to the open-chain counterpart. However, it is not known whether this is the case for the cyclic derivative of [NNBH2](+), N,N,N',N'-tetramethylethylenediamine)dihydroborate [(TMEDA)BH2](+). Here, the details of the initial stages of solid-electrolyte interphase (SEI) layer formation on a lithium metal surface, Li(001), for the [(TMEDA)BH2](+) based ILs are revealed using density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations. These indicate that [(TMEDA)BH2](+) remains intact, displaying a similarly weak interaction with the Li metal surface as the open-chain analogue. The chemical stability shown by the boronium cation indicates spontaneous and unwanted side reactions with the Li anode are unlikely to occur, which could help to facilitate long-term cycling stability of the battery. Altogether, the findings suggest the [(TMEDA)BH2](+) ILs, like their [NNBH2](+) IL counterparts, are viable candidates for rechargeable Li metal batteries.

Subject headings and genre

NATURVETENSKAP Kemi Oorganisk kemi hsv//swe
NATURAL SCIENCES Chemical Sciences Inorganic Chemistry hsv//eng
NATURVETENSKAP Kemi Fysikalisk kemi hsv//swe
NATURAL SCIENCES Chemical Sciences Physical Chemistry hsv//eng
NATURVETENSKAP Kemi Materialkemi hsv//swe
NATURAL SCIENCES Chemical Sciences Materials Chemistry hsv//eng
lithium battery
boronium cation
SEI layer
ionic liquids
Li metal anode

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Breedon, MichaelCommonwealth Scientific and Industrial Research Organisation (CSIRO) (author)
Ruether, ThomasCommonwealth Scientific and Industrial Research Organisation (CSIRO) (author)
Johansson, Patrik,1969Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)jpatrik (author)
Spencer, Michelle J. S.RMIT University (author)
Commonwealth Scientific and Industrial Research Organisation (CSIRO)RMIT University (creator_code:org_t)

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In:Batteries and Supercaps: Wiley4:7, s. 1126-11342566-6223

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