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New boron based sal...
New boron based salts for lithium-ion batteries using conjugated ligands
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- Jankowski, Piotr, 1990 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Wieczorek, W. (author)
- Alistore - European Research Institute,Politechnika Warszawska,Warsaw University of Technology
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- Johansson, Patrik, 1969 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 2016
- 2016
- English.
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In: Physical Chemistry Chemical Physics. - : Royal Society of Chemistry (RSC). - 1463-9084 .- 1463-9076. ; 18:24, s. 16274-16280
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Abstract
Subject headings
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- 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.
Subject headings
- 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)
Keyword
- anions
- identification
- decomposition
- dft
- electrochemical oxidation
- Physics
- Chemistry
- nonaqueous solutions
- stability
- thermochemistry
- polymer electrolytes
- conductivity
Publication and Content Type
- art (subject category)
- ref (subject category)
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