Combining Experiments and Theoretical Calculations to Investigate the Intercalation Behavior of Bis(trifluoromethanesulfonimide) Anion into Graphite Electrodes from Alkyl Phosphates

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In dual-ion batteries (DIBs) utilizing organic electrolyte solutions, the combinations of electrolyte salt and solvent serve as a determiner of the electrochemical performance of graphite electrode partially because solvent participates in the anion intercalation procedure. In this case, every solvated–anion@graphite intercalation compound possesses the characteristic intercalated gallery height. However, in Li/graphite DIBs with concentrated LiTFSI (lithium bis(trifluoromethanesulfonimide))–alkyl phosphates (ca. trimethyl, triethyl, tripropyl, tributyl phosphate) solutions, solvated–TFSI – @graphite intercalation compounds have the nearly identical intercalated gallery height of about 0.803 nm, which may be mainly attributed to both the big size of TFSI – anion and the rigid PO 4 framework of these alkyl phosphate solvents.