Rational Design of Two-Dimensional MA2Z4 Monolayers as Effective Anchoring Materials for Lithium–Sulfur Batteries

Advances in lithium–sulfur batteries (LSBs) are impeded by the inefficiency of anchoring materials in facilitating long-term cycling and rate performance. To address this challenge, an exploration of two-dimensional MA2Z4 monolayers as potential anchoring materials for LSBs is proposed based on density functional theory calculations and machine learning (ML) techniques. Adsorption features, sulfur reduction reaction behaviors, and solvent interactions are assessed and analyzed; and MoGe2N4 and WGe2N4 are identified as the most promising candidates because they have optimal adsorption energies for lithium polysulfides to suppress the shuttle effect and exhibit enhanced catalytic activity. Meanwhile, ML analysis highlights the critical influence of the electronegativity of element Z in MA2Z4 on anchoring properties, providing valuable insights into future anchoring material design for high-performance LSBs.