First Principles Study of Decomposition Reactions in the Electrolyte System Ethylene Carbonate and Lithium Hexafluorophosphate

The decomposition mechanisms of electrolyte mixtures in lithium-ion batteries are still not completely understood, although the degradation has a direct effect on efficiency and lifetime these devices. main aim this study is to investigate reaction ethylene carbonate LiPF 6 , two common components for batteries. focus analysis kinetics basis corresponding activation barriers using density functional theory. We show that method provides reasonable molecular structures qualitative trends, whereas coupled cluster calculations required provide more accurate energies. furthermore influence different conducting salts barrier carbonate, finding appropriate can raise thus mitigate reaction. In particular, results suggest substitution ${{\rm{LiPF}}}_{6}$?> by lithium bis(oxalato)borate could drastically inhibit Furthermore, we potential ${{{\rm{LiPF}}}_{6}}^{\,}$?> ${{\rm{PO}}}_{2}{{\rm{F}}}_{2}^{-},$?> mathvariant="normal">PO 2 mathvariant="normal">F − proposing an alternative route hydrolysis