TY  - JOUR
AU  - Szczuka, Conrad
AU  - Jakes, Peter
AU  - Eichel, Rüdiger-A.
AU  - Granwehr, Josef
TI  - Identification of LiPF 6 Decomposition Products in Li‐Ion Batteries with Endogenous Vanadyl Sensors Using Pulse Electron Paramagnetic Resonance and Density Functional Theory
JO  - Advanced energy & sustainability research
VL  - 2
IS  - 12
SN  - 2699-9412
CY  - Weinheim
PB  - Wiley-VCH
M1  - FZJ-2021-03515
SP  - 210012
PY  - 2021
AB  - The evaluation and enhancement of Li-ion battery chemistries relies on detailed knowledge of the chemical processes occurring. Undesired side reactions have to be identified and correlated with used materials and operation/storage conditions, which requires suitable analytical tools, especially for minor and reactive species. Herein, a complementing experimental and theoretical method based on pulse electron paramagnetic resonance and density functional theory is presented using vanadyl ions as sensors for the chemical battery environment. The sensor is endogenously formed via cathode dissolution during battery operation. Probing the ligand sphere of the sensor, decomposition products of the electrolyte salt LiPF6 are identified, which are proposed to comprise P(+V) and P(+III) constituents. Extensive conformational flexibility of the ligands is observed, which is investigated in terms of structural parameters and holistically with molecular dynamics simulations.
LB  - PUB:(DE-HGF)16
C6  - WOS:000783865000013
UR  - <Go to ISI:>//WOS:000783865000013
DO  - DOI:10.1002/aesr.202100121
UR  - https://juser.fz-juelich.de/record/894987
ER  -