The Anchoring Effect of 2D Graphdiyne Materials for\nLithium–Sulfur Batteries

Abstract

Systematic first-principles calculations\nare designed to investigate\nthe interaction between isolated S₈, lithium polysulfide\n(PS) Li₂S<i>_n</i> (<i>n</i> = 1–8, at different lithiated stages) clusters and two-dimensional\n(2D) graphdiyne (GDY) materials. By the calculations of their detailed\ninteraction, we investigate the 2D GDY ability of trapping lithium\nPS clusters in order to evaluate the anchoring effect of 2D GDY materials\nfor lithium–sulfur batteries. The theoretical results show\nthat lithium PS intermediates/B-GDY systems have a moderate binding\nenergy, indicating that the 2D B-GDY material is a suitable candidate\nfor the anchoring materials of Li–S batteries. From the analysis\nof their charge density differences, the B–S σ bond and\nLi bond play an important role in the anchoring effect of 2D B-GDY\nsubstrates.