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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 50: Poster Session III
CPP 50.22: Poster
Dienstag, 17. März 2020, 14:00–16:00, P1C
Electrolyte solvents for high voltage lithium ion batteries: ion correlation and specific anion effects in adiponitrile — •Anand Narayanan Krishnamoorthy1,2, Kristina Oldiges2, Martin WInter2,3, Andreas Heuer4, Isidora Cekic-Laskovic2, Christian Holm1, and Jens Smiatek1,2 — 1Institute for Computational Physics - University of Stuttgart — 2Helmholtz Institute Muenster — 3MEET - Battery research Muenster — 4Institute for Physical Chemistry - University of Muenster
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.