First-principles molecular dynamics study for S−O bond dissociation of sulfolane on Li-metal negative electrode

Sulfolane (SL) has attracted a great deal of interest as an electrolyte solvent in Li-metal batteries owing to its suitable properties. In this study, we performed a first-principles molecular dynamics simulation involving an Li metal | LiBF4-SL liquid interface. It was found that two S−O bonds of SL preferentially dissociate on the Li surface, while decomposition of BF4 was not observed. Since the dissociated O atoms dissolved into the Li surface, our results indicate that an Li-oxide layer formed on the Li surface, which suggests that a preferable performance of the Li-metal negative electrode can be expected for this system.