Anchoring performance of metallic penta-PBN monolayer in lithium–sulfur (Li–S) batteries

Mitigating the shuttle effect induced by lithium polysulfides (LiPSs) is essential for improving the performance of lithium–sulfur (Li–S) batteries. In this study, we employ density functional theory (DFT) to investigate the suitability of a metallic pentagonal PBN (penta-PBN) monolayer as an anchoring material for S 8 and Li 2 S x species (x = 1, 2, 4, 6, 8). The penta-PBN surface exhibits strong adsorption toward LiPSs, with binding energies ranging from −0.74 to −5.21 eV, and notable charge transfer, particularly for Li 2 S 8 (−0.821e) and Li 2 S 6 (−0.883e), indicative of chemisorption. Density of states (DOS) analysis confirms that penta-PBN retains its metallic character upon adsorption, ensuring continuous electron transport. Furthermore, nudged elastic band (NEB) calculations reveal low diffusion barriers for Li and Li 2 S, highlighting excellent ionic mobility. These results underscore the promise of penta-PBN as a robust anchoring platform for next-generation Li–S battery cathodes.