Two‐Dimensional Antiferromagnetic Fe2As2 as an Anode Material for Rechargeable Li‐Ion Batteries: A DFT Study

Using density functional theory, the anodic performance of the antiferromagnetic Fe2As2 monolayer for lithium‐ion batteries (LIBs) is investigated. This two‐Dimensional (2D) material demonstrates robust dynamical and thermodynamic stability, along with excellent electrode performance. It exhibits inherent metallic properties that contribute to good electrical conductivity, evidenced by a low activation energy barrier of 0.32 eV and a diffusion coefficient of 1.804 cm2 s−1, facilitating a rapid charging and discharging rate. Relative formation energy is determined to plot the convex hull for the OCV calculation. The calculated OCV is reasonable for use as an anode material for a Li‐ion battery. Additionally, the theoretical storage capacity reaches up to 819.79 mAh g−1 indicating that it is a safe and sustainable option for a negative electrode application. The small volume expansion for optimal lithium adsorption further supports its suitability as an anode material. Overall, these impressive findings suggest that the Fe2As2 monolayer could serve as a good anode material for LIBs.