Trapping polysulfide on two-dimensional molybdenum disulfide for Li–S batteries through phase selection with optimized binding

Introducing anchoring materials into cathodes for Li–S batteries has been demonstrated as an effective way to overcome the shuttle effect and enhance the cycling stability. In this work, the anchoring effects of 2H-MoS 2 and 1T'-MoS 2 monolayers for Li–S batteries were investigated by using density functional theory calculations. It was found that the binding energies of Li 2 S x absorbed on 1T'-MoS 2 monolayer are in the range of 0.31–2.94 eV, which is much higher than on the 2H-phase. The 1T'-MoS 2 monolayer shows stronger trapping ability for Li 2 S x than the 2H-MoS 2 monolayer. The 1T'-MoS 2 monolayer can be used as effective anchoring material in cathodes for Li–S batteries.