Due to its high energy density, Li metal is arguably the most promising negative electrode material. However, rechargeable batteries with Li-metal negative electrodes have not yet been commercialized owing to uncontrollable Li dendrite growth during the charge/discharge processes and the low Coulombic efficiency of these processes. Recently, sulfolane (SL) has attracted a great deal of attention as an electrolyte solvent material. Using DFT-MD with CP2K code, we investigated the decomposition reaction of SL at the Li-metal surface. 

See T. Kaneko Chem. Phys. Lett. 2021.