Multiphase MoS2 Monolayer: A Promising Anode Material for Mg-Ion Batteries

Abstract Given the potential availability, non-toxicity, and environmental acceptability of alternatives to lithium-ion batteries (LIBs), secondary batteries utilizing magnesium (Mg) ions have garnered significant attention. Numerous recent studies have focused on identifying suitable anode materials for post-lithium-ion batteries, particularly magnesium-ion batteries. In this context, we conducted a theoretical investigation using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations to examine the 2D multiphase (1T/2H-MoS2) anode material. Our observations confirmed the efficacy of this material as an anode. The results highlight its exceptional stability, high binding energy, enhanced metallic characteristics following Mg adsorption, theoretical specific capacity, and remarkably low diffusion barriers. Notably, the anode material exhibits an ultralow energy barrier of 0.05 eV, surpassing that of extensively studied 2D materials. By employing a wide range of Mg2+ concentration during the charging process, we achieved a high specific capacity of 1339 mAh g− 1 ions, coupled with an average operating voltage of 0.13 V. These findings provide valuable insights for the experimental design of exceptional anode materials.