A Spin-polarized DFT study of functionalized MXenes as effective anchor materials in lithium-sulfur batteries.

ABSTRACT: Lithium-sulfur (Li-S) batteries have attracted great enthusiasm in recent years due to ultra-high theoretical energy densities, abundant sulfur electrode resources and low price. Despite the severe shuttle effect of lithium polysulfides (LiPSs), the poor conductivity of S₈ and its intermediate products, and the relatively slow dynamics, pose significant challenges for the commercial application of Li-S batteries. Here, functionalized MXenes M₂CT₂ (M = V, Cr, Mn, and Mo; T = F and O) used as the sulfur host are studied to build multifunctional cathodes via spin-polarized first-principles calculation. Through analyzing the adsorption energy and configuration of S₈/Li₂S _n adsorbed M₂CT₂, it i

SUBMITTER: Niu Y 

PROVIDER: S-EPMC12035529 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature