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

Piotr Jankowski (Institutionen för fysik, Kondenserade materiens fysik (Chalmers)) ; W. Wieczorek ; Patrik Johansson (Institutionen för fysik, Kondenserade materiens fysik (Chalmers))
Physical Chemistry Chemical Physics (1463-9076). Vol. 18 (2016), 24, p. 16274-16280.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: polymer electrolytes, electrochemical oxidation, nonaqueous solutions, decomposition, conductivity, stability, anions, dft, thermochemistry, identification, Chemistry, Physics

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Denna post skapades 2016-09-07. Senast ändrad 2016-09-09.
CPL Pubid: 241460


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