context: • Challenge: reality often deviates from theory. Because most metal sulfides are electrochemically active, lithium-inserted products are LiyMSx rather than pristine MSx. These materials strongly influence the behaviors of Li–S batteries but have long been overlooked in theoretical calculations. Solvation also plays an important role in triggering the ionization of LiPSs into solvated Li+ (electrolyte) cations and Sn2− (electrolyte) anions. Therefore, relying on the calculated binding energies of Li2Sx species rather than solvated Li+ (electrolyte) cations might lead to misleading results. There remains a need to optimize theoretical models to enhance the rationality and reliability of computation results.
answer: solvated Li+ (electrolyte) cations and Sn2− (electrolyte) anions