New boron based salts for lithium-ion batteries using conjugated ligands
Piotr Jankowski , Władysław Wieczorek , Patrik Johansson
AbstractA 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 this way designed novel anions 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 the 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 existing or suggested anions are predicted, especially the very low cation-anion interaction strengths are promising features. The design route itself shows to be versatile in determining the correlation between different choices of ligands and resulting overall properties – where the most striking feature is the decreased in lithium cation interaction energy upon using the (1Z,3Z)-buta-1,3-diene-1,2,3,4-tetracarbonitrile ligands. This also opens for further design of novel anions beyond those with a boron central atom.
|Journal series||Physical Chemistry Chemical Physics, ISSN 1463-9076|
|Publication size in sheets||813.7|
|Score|| = 40.0, 28-11-2017, ArticleFromJournal|
= 40.0, 28-11-2017, ArticleFromJournal
|Publication indicators||: 2016 = 4.123 (2) - 2016=4.242 (5)|
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