New boron based salts for lithium-ion batteries using conjugated ligands
PBN-AR
Instytucja
Wydział Chemiczny (Politechnika Warszawska)
Informacje podstawowe
Główny język publikacji
en
Czasopismo
Physical Chemistry Chemical Physics
ISSN
1463-9076
EISSN
Wydawca
RSC Publications
DOI
Rok publikacji
2016
Numer zeszytu
24
Strony od-do
16274-16280
Numer tomu
18
Identyfikator DOI
Liczba arkuszy
813.7
Autorzy
(liczba autorów: 3)
Pozostali autorzy
+ 1
Streszczenia
Język
en
Treść
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.
Inne
System-identifier
WUTf0cab19c45254550934426e7cdee16cc
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