Ideal anchoring materials can inhibit the shuttle effect which is one of the major challenging issues in lithium-sulfur (Li-S) batteries. Here, we employ first-principle calculations to systematically investigate the potential application of FeS monolayer as anchoring material for Li-S batteries. Our calculations show that the adsorption energies of Li₂S_n (n = 1, 2, 4, 6 and 8) and S₈ over FeS monolayer are moderately strong, about in the range 1.00 – 3.26 eV. Further analysis of the adsorption energy reveals that the van der Waals physical adsorptions mainly contribute to anchoring S₈ and Li₂S_n (n = 8, 6, 4 and 2) while the chemical interaction mainly contribute to anchoring Li₂S. Moreover, the ultra-small energy barrier for Li₂S diffusion over FeS monolayer will make Li₂S transfer ultrafast, thereby restraining the agglomeration of Li₂S and improving reaction rates. Our results demonstrate that the FeS monolayer may act as an excellent anchoring material for high-efficiency Li-S batteries.

理想的锚固材料可以抑制穿梭效应，这是锂硫（Li-S）电池的主要挑战之一。在这里，我们采用第一性原理计算系统地研究了FeS单层作为Li-S电池锚固材料的潜在应用。我们的计算表明，在FeS单层上Li ₂ S _n（n = 1、2、4、6和8）和S ₈的吸附能中等强度，大约在1.00 – 3.26 eV范围内。进一步的吸附能分析表明，范德华物理吸附主要起锚固S ₈和Li ₂ S _n（n = 8、6、4和2），而化学相互作用主要起锚固Li的作用。₂ S.此外，用于锂超小型能量势垒₂小号扩散过的FeS单层将使栗₂ S的传输超快，从而抑制锂的附聚₂ S和提高反应速率。我们的结果表明，FeS单层可以充当高效Li-S电池的出色锚固材料。