Frozen slab method mediated sulfur-affinitive single-atom catalysts for efficient reversible sodium storage.

ABSTRACT: Carbon-supported single-atom catalysts (C-SAMs) have recently emerged as a frontier strategy to address the issue of irreversible reactions in MoS₂-based sodium-ion batteries. However, conventional C-SAMs designed solely considering the d-p orbital coupling theory often yield distorted adsorption energy predictions for Na₂S, as it overlooks the roles of Na-N bond interactions and structural deformation. Herein, we introduce the frozen slab method to evaluate the influence of C-SAMs' affinities toward Na and S on Na₂S adsorption. Based on their relative adsorption strengths, C-SAMs are classified into three categories: S-affinitive, amphiphilic, and Na-affinitive. Theoretical calculations reveal that S-affinitive C-SAMs strongly adsorb S atoms, thereby weake

SUBMITTER: Cui K 

PROVIDER: S-EPMC12766750 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature