Exploring the Superior Anchoring Performance of the Two-Dimensional Nanosheets B(2)C(4)P(2) and B(3)C(2)P(3) for Lithium–Sulfur Batteries

[Image: see text] Potential anchoring materials in lithium–sulfur batteries help overcome the shuttle effect and achieve long-term cycling stability and high-rate efficiency. The present study investigates the two-dimensional nanosheets B(2)C(4)P(2) and B(3)C(2)P(3) by employing density functional theory calculations for their promise as anchoring materials. The nanosheets B(2)C(4)P(2) and B(3)C(2)P(3) bind polysulfides with adsorption energies in the range from −2.22 to −0.75 and −2.43 to −0.74 eV, respectively. A significant charge transfer occurs from the polysulfides, varying from −0.74 to −0.02e and −0.55 to −0.02e for B(2)C(4)P(2) and B(3)C(2)P(3), respectively. Upon anchoring the polysulfides, the band gap of B(3)C(2)P(3) reduces, leading to enhanced electrical conductivity of the sulfur cathode. Finally, the calculated barrier energies of B(2)C(4)P(2) and B(3)C(2)P(3) for Li(2)S indicate fast diffusion of Li when recharged. These enthralling characteristics propose that the nanosheets B(2)C(4)P(2) and B(3)C(2)P(3) could reduce the shuttle effect in Li–S batteries and significantly improve their cycle performance, suggesting their promise as anchoring materials.