The interaction of polysulfides with oxidized graphene layers containing functional groups (hydroxyl, epoxy and carboxyl groups) is analyzed using first-principles calculations, with the aim of using these structures to prevent polysulfide migration in lithium-sulfur batteries. An estimation of the residence time of the polysulfide on the oxidized surface is made based on transition state theory, with the finding that the studied oxidized graphene surfaces are not good enough candidates to prevent polysulfide migration in lithium-sulfur batteries. Even a value of 1.45 eV of the binding energy of the polysulfide to the surface is not enough to retain polysulfide for an important residence time.

使用第一性原理计算分析了多硫化物与含有官能团（羟基，环氧基和羧基）的氧化石墨烯层的相互作用，目的是使用这些结构来防止多硫化物在锂硫电池中的迁移。基于过渡态理论，估算了多硫化物在氧化表面的停留时间，发现所研究的氧化石墨烯表面不足以阻止多硫化物在锂硫电池中的迁移。甚至多硫化物与表面的结合能的1.45 eV值也不足以在重要的停留时间内保留多硫化物。