New boron based salts for lithium-ion batteries using conjugated ligands

• A new anion design concept, based on combining a boron atom as the central atom and conjugated systems as ligands, is presented as a route for finding alternative Li-salts for lithium-ion batteries. The properties of a wide range of novel anions designed in this way have been evaluated by DFT calculations focusing on three different fundamental success factors/measures: the strength of the cation-anion interaction, ultimately determining both the solubility and the ionic conductivity, the oxidation limit, determining their possible use vs. high voltage cathodes, and the reduction stability, revealing a possible role of the anion in the SEI-formation at the anode. For a few anions superior properties vs. today's existing or suggested anions are predicted, especially the very low cation-anion interaction strengths are promising features. The design route itself is shown to be versatile in determining the correlation between different choices of ligands and the resulting overall properties - where the most striking feature is the decreased lithium cation interaction energy upon using the (1Z,3Z)-buta-1,3-diene-1,2,3,4-tetracarbonitrile ligands. This also opens avenues for the further design of novel anions beyond those with a boron central atom.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

NATURVETENSKAP  -- Fysik -- Annan fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Other Physics Topics (hsv//eng)

Nyckelord

anions

identification

decomposition

dft

electrochemical oxidation

Physics

Chemistry

nonaqueous solutions

stability

thermochemistry

polymer electrolytes

conductivity

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art (ämneskategori)

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