Improve the anchoring of 2D Ti2O electride in lithium-sulfur batteries through surface modification strategy: First principle study

Lithium-sulfur battery stands out in the next generation of rechargeable lithium batteries because of its high theoretical capacity (1675 mAh/g) and energy density (2600 Wh/kg). However, the shuttle effect seriously hinders the development and practical application of lithium-sulfur batteries. Here, we systematically studied the anchoring performance of two-dimensional (2D) Ti2O electride modified with N, O, F, P, S and Cl atoms in this paper. It was found that Ti2OF2 and Ti2OS2 showed excellent adsorption energy (1.21–2.62 eV), and their adsorption systems remained stable without obvious distortion, after the first principle calculation of the adsorption structure of Ti2OM2. In addition, Ti2OF2 and Ti2OS2 not only have excellent conductivity but maintain excellent conductivity after adsorbing Li2Sn, which indicates that they can effectively inhibit the shuttle effect and promote the performance of the battery.