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

Piotr Jankowski , Władysław Wieczorek , Patrik Johansson

Abstract

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 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.
Author Piotr Jankowski KChNTCS
Piotr Jankowski,,
- Chair Of Inorganic Chemistry And Solid State Technology
, Władysław Wieczorek KChNTCS
Władysław Wieczorek,,
- Chair Of Inorganic Chemistry And Solid State Technology
, Patrik Johansson
Patrik Johansson,,
-
Journal seriesPhysical Chemistry Chemical Physics, ISSN 1463-9076
Issue year2016
Vol18
No24
Pages16274-16280
Publication size in sheets813.7
DOIDOI:10.1039/c6cp02409b
URL http://pubs.rsc.org/en/content/articlepdf/2016/cp/c6cp02409b
Languageen angielski
File
wdpb_publikacje_pliki_plik_publikacja_2874_org.pdf (file archived - login or check accessibility on faculty) wdpb_publikacje_pliki_plik_publikacja_2874_org.pdf 1.55 MB
Score (nominal)40
ScoreMinisterial score = 40.0, 28-11-2017, ArticleFromJournal
Ministerial score (2013-2016) = 40.0, 28-11-2017, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 4.123 (2) - 2016=4.242 (5)
Citation count*0
Cite
Share Share



* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.
Back