Abstract
For an autonomous search for electrolyte solutions in electrochemistry, we performed a search task using a parallel Bayesian optimization method with the best composition with maximum lithium (Li) ion conductivity in a mixture of four lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) solutions: propylene carbonate (PC), γ-butyrolactone (GBL), tetraethylene glycol diethyl ether (TGDE), and trimethyl phosphate (TMP). The maximum ionic conductivity was achieved using a mixed solution of 98 vol% GBL and 2 vol% TGDE and showed a high Li ionic conductivity in manual measurements. Furthermore, molecular dynamics simulations of a similar electrolyte implied that the small solvation shell of Li-TGDE caused an increase in the ionic conductivity. The reason for this increase is that the dilute TGDE molecules in the GBL solution can be associated with dilute Li ions.
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