New boron based salts for lithium-ion batteries using conjugated ligands
Artikel i vetenskaplig tidskrift, 2016

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.

Chemistry

conductivity

electrochemical oxidation

polymer electrolytes

decomposition

dft

identification

thermochemistry

Physics

anions

stability

nonaqueous solutions

Författare

Piotr Jankowski

Chalmers, Fysik, Kondenserade materiens fysik

W. Wieczorek

ALISTORE-ERI European Research Institute

Politechnika Warszawska

Patrik Johansson

Chalmers, Fysik, Kondenserade materiens fysik

Physical Chemistry Chemical Physics

1463-9076 (ISSN) 1463-9084 (eISSN)

Vol. 18 16274-16280

Styrkeområden

Transport

Energi

Materialvetenskap

Ämneskategorier

Fysik

DOI

10.1039/c6cp02409b

PubMed

27253752