Exploring anchoring performance of InP3 monolayer for lithium-sulfur batteries: A first-principles study

Lithium-sulfur (Li-S) batteries have received much exploration these years, and developing suitable anchoring materials is a great challenge to improve the performance of the batteries. In this study, first-principles with density functional theory study was adopted to investigate the anchoring behavior of lithium polysulfides (LiPSs) on InP3 monolayer. The structures of different LiPSs adsorbed on InP3 monolayer were obtained by calculating the adsorption energy, charge transfer and adsorption distance. The electron distribution and the electronic properties were investigated and the stability of LiPSs on InP3 monolayer was studied. The results indicate that InP3 monolayer shows strong chemical interactions with LiPSs because of the considerable adsorption energies (from -1.08 eV to -4.43 eV in vacuum and -0.94 eV to -3.21 eV in DME/DOL solvent). The adsorption of LiPSs on InP3 monolayer can also result in electron redistribution and reduction of the energy gap near Fermilevel in density of states (DOS). Moreover, InP3 monolayer can also maintain a balance between anchoring and intactness of LiPSs. Our study demonstrates that InP3 monolayer can be an excellent anchoring material for Li-S batteries and can provide theoretical basis of exploring novel 2D materials in field of energy storage.