Lithium-sulfur batteries (LSBs), which have six times the energy density of traditional lithium-ion batteries, are favorable candidates for the power system of next-generation electric vehicles, however, the sulfur cathode of lithium-sulfur batteries currently suffers from poor capacity retention and bad cycle performance. In this work, we study anchoring properties of B and N co-doped graphene by using density functional theory computations. Three doping configurations are considered and named as the adjacent (BC₆NA), meta (BC₆NM) and para (BC₆NP) dopping, respectively. BC₆NA has the best anchoring performance, as it has a strong absorption energy for the three clusters Li₂S₄ (1.20 eV), Li₂S₆ (1.51 eV) and Li₂S₈ (1.81 eV), while both BC₆NM and BC₆NP have a relatively worse anchoring performance due to their weak physical adsorption, especially for the Li₂S₄ cluster. Moreover, after adsorption the conductivity of the BC₆NA is enhanced and the dissociation energy of the cluster is reduced, which further improve the performance of LSBs. This indicates that monolayer BC₆NA is a promising sulfur host material for LSBs with a good anchoring performance.

锂硫电池（LSBs）的能量密度是传统锂离子电池的 6 倍，是下一代电动汽车动力系统的理想选择，但目前锂硫电池的硫正极性能不佳。容量保持和不良循环性能。在这项工作中，我们通过使用密度泛函理论计算研究了 B 和 N 共掺杂石墨烯的锚定特性。三种掺杂配置被考虑并分别命名为相邻 (BC ₆ NA)、元 (BC ₆ NM) 和对 (BC ₆ NP) 掺杂。BC ₆ NA 具有最好的锚定性能，因为它对三个簇 Li ₂ S ₄具有很强的吸收能(1.20 eV)、Li ₂ S ₆ (1.51 eV) 和 Li ₂ S ₈ (1.81 eV)，而 BC ₆ NM 和 BC ₆ NP 由于其弱物理吸附而具有相对较差的锚定性能，特别是对于 Li ₂ S ₄集群。此外，吸附后BC ₆ NA的电导率提高，团簇的解离能降低，进一步提高了LSB的性能。这表明单层 BC ₆ NA 是一种很有前途的 LSB 硫主体材料，具有良好的锚定性能。