In this DFT study, we have evaluated the reaction mechanism of lithium polysulfide (Li₂S₆) with the electrolyte additive methyl trifluoroacetate (CH₃TFA) in the gas and solvent (dimethoxyethane (DME)) phase at room temperature (298 K) by locating transition states (TS) for the methyl group transfer from CH₃TFA to Li₂S₆, which is reported to produces organosulfur ((CH₃)₂S₆). All the reported methyl transfer reactions that lead to the formation of organosulfur are having high barrier energy. The barrier energy difference between gas and solvent phase is maximum of 7 kcal/mol, and both the reactions are in extremely slow regime, therefore, the methyl transfer reaction for the formation of organosulfur implausible at room temperature.

在这项 DFT 研究中，我们评估了室温 (298 K) 下多硫化锂 (Li ₂ S ₆ ) 与电解质添加剂三氟乙酸甲酯 (CH ₃ TFA) 在气相和溶剂（二甲氧基乙烷 (DME)）相中的反应机理通过定位甲基从 CH ₃ TFA 转移到 Li ₂ S ₆的过渡态 (TS) ，据报道会产生有机硫 ((CH ₃ ) ₂ S ₆）。所有报道的导致有机硫形成的甲基转移反应都具有高势垒能。气相和溶剂相之间的势垒能差最大为7 kcal/mol，并且两个反应都处于极其缓慢的状态，因此，在室温下形成有机硫的甲基转移反应是不可能的。