Computational prediction of two dimensional Mo4BC as promising anode material for lithium-ion batteries

The rising demand for high-capacity energy storage systems drives the hunt for cutting-edge lithium-ion batteries. Herein, calculations based on density functional theory have been performed to investigate the properties of two-dimensional (2D) Mo4BC monolayer as an anode material with high stability and storage capacity. Phonon dispersion and ab initio molecular dynamics (AIMD) simulations were performed to determine the dynamic and thermal stability, respectively. A low diffusion barrier of 0.12 eV supports the ultrahigh ionic mobility of Li ions and cycling capability for this material, which is essential for the fast charging/discharging process. In addition, the Li-ion adsorption on Mo4BC shows a high capacity of about 800 mAhg-1 with an average open circuit voltage (V-ocv) of 0.03 V. Comprehensive overview of Mo4BC as high-capacity anode material with negligible low diffusion barrier and metallic character provides a significant contribution towards the advancement of energy storage systems such as lithium-ion batteries (LIBs). Our findings suggest Mo4BC as a promising anode material for high-performance LIBs, thus offering valuable insights for exploring innovative anode materials.