First-principles insights into sulfur and nitrogen co-doped Ti₂CO₂ MXene as an advanced anchoring material for sodium polysulfides in sodium-sulfur batteries.

ABSTRACT: Room-temperature sodium-sulfur (Na-S) batteries have attracted significant attention for large-scale energy storage due to their high energy density, environmental compatibility, and cost-effectiveness. Nevertheless, their practical application is severely hindered by the shuttle effect resulting from the dissolution of sodium polysulfides into electrolyte solvents and the intrinsically poor conductivity of sulfur cathodes. In this work, we systematically investigate, by first-principles density functional theory calculations, the effectiveness of doping sulfur (S) and co-doping nitrogen (N) and sulfur (S) atoms on Ti₂CO₂ MXene as anchoring materials for sodium polysulfides (Na₂S _x ). Our results indicate that both doping and co-doping sig

SUBMITTER: Van Nghia N 

PROVIDER: S-EPMC12466922 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature