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Electrolyte Solvents for High Voltage Lithium Ion Batteries: Ion Correlation and Specific Anion Effects in Adiponitrile

Electrolyte Solvents for High Voltage Lithium Ion Batteries: Ion Correlation and Specific Anion Effects in Adiponitrile

Anand Narayanan Kirshnamoorthy, Kristina Oldiges, Martin Winter, Andreas Heuer, Isidora Cekic-Laskovic, Christian Holm, Jens Smiatek

Phys Chem Chem Phys. 2018 Oct 17;20(40):25701-25715.

PMID: 30280151

Abstract:

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP14283079-A	Lithium tetrafluoroborate		14283-07-9	Price

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