TY  - JOUR
AU  - Narayanan Kirshnamoorthy, Anand
AU  - Oldiges, Kristina
AU  - Winter, Martin
AU  - Heuer, Andreas
AU  - Cekic-Laskovic, Isidora
AU  - Holm, Christian
AU  - Smiatek, Jens
TI  - Electrolyte solvents for high voltage lithium ion batteries: ion correlation and specific anion effects in adiponitrile
JO  - Physical chemistry, chemical physics
VL  - 20
IS  - 40
SN  - 1463-9084
CY  - Cambridge
PB  - RSC Publ.66479
M1  - FZJ-2018-06702
SP  - 25701 - 25715
PY  - 2018
AB  - We studied dynamic and structural properties of two lithium conducting salts in the aprotic organic solvent adiponitrile by a combination of atomistic molecular dynamics (MD) simulations, quantum chemical calculations, and experimental findings. The outcomes of our simulations reveal significant differences between both lithium salts, namely lithium tetrafluoroborate (LiBF4) and lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) at various concentrations, which can be mainly attributed to the solvation behavior of the individual anions. The increased tendency of ion complex formation for LiBF4 is reflected by lower values regarding the measured and computed effective ionic conductivities when compared to LiTFSI. All findings highlight the crucial importance of specific anion effects in combination with molecular details of solvation, and advocate the use of adiponitrile as a beneficial solvent in modern lithium ion battery technology with high voltage electrodes.
LB  - PUB:(DE-HGF)16
C6  - pmid:30280151
UR  - <Go to ISI:>//WOS:000448345800016
DO  - DOI:10.1039/C8CP04102D
UR  - https://juser.fz-juelich.de/record/857734
ER  -