LAUSR

Systematic first-principles calculations are designed to investigate the interaction between isolated S8, lithium polysulfide (PS) Li2Sn (n = 1–8, at different lithiated stages) clusters and two-dimensional (2D) graphdiyne (GDY) materials. By the calculations of their detailed interaction, we investigate the 2D GDY ability of trapping lithium PS clusters in order to evaluate the anchoring effect of 2D GDY materials for lithium–sulfur batteries. The theoretical results show that lithium PS intermediates/B-GDY systems have a moderate binding energy, indicating that the 2D B-GDY material is a suitable candidate for the anchoring materials of Li–S batteries. From the analysis of their charge density differences, the B–S σ bond and Li bond play an important role in the anchoring effect of 2D B-GDY substrates.