Properties of S-Functionalized Nitrogen-Based MXene (Ti₂NS₂) as a Hosting Material for Lithium-Sulfur Batteries

Lithium-sulfur (Li-S) batteries have received extensive attention due to their high theoretical specific capacity and theoretical energy density. However, their commercialization is hindered by the shuttle effect caused by the dissolution of lithium polysulfide. To solve this problem, a method is proposed to improve the performance of Li-S batteries using Ti₂N(Ti₂NS₂) with S-functional groups as the sulfur cathode host material. The calculation results show that due to the mutual attraction between Li and S atoms, Ti₂NS₂ has the moderate adsorption energies for Li₂S_x species, which is more advantageous than Ti₂NO₂ and can effectively inhibit the shuttle effect. Therefore, Ti₂NS₂ is a potential cathode host material, which is helpful to improve the performance of Li-S batteries. This work provides a reference for the design of high-performance sulfur cathode materials.