Synergistic functionalization and descriptor-driven screening of MBene electrocatalysts for high-performance Li–S batteries

S. Notably, as shown in the Pearson correlation heatmap, the adsorption energy of LiS and the bond length of T-Li can be used as the key parameters for rapidly screening high-performance catalytic materials for sulfur cathodes. We propose that functionalized MBenes represent a promising class of anchoring and catalytic materials for lithium-sulfur batteries, and our work offers valuable guidance for the rapid and rational design of high-efficient cathodes for Li-S batteries.