On the prospects of using B4C3 as a potential electrode material for lithium-ion batteries

Lithium-ion batteries (LIBs) served as promising energy-storage solutions for various applications, from portable electronics to electric-vehicles. There is a growing demand for high-performance electrode materials with improved storage capacity, high cyclic stability, low energy barriers, reduced material toxicity, and cost-effectiveness. This study explores the electrochemical feasibility of B4C3 monolayer as an anode material for LIBs using density functional theory (DFT) computations and molecular dynamic (MD) simulations. The optimum anodic nature of B4C3 is reported based on its structural, electronic, diffusion, storage behaviour, and lithiation studies. The adsorption sites for Li atoms were systematically explored. The lithium saturation requires the adsorption of 29 lithium atoms on B4C3 while preserving stability confirmed by Ab-initio molecular dynamics (AIMD) simulations and ensuring favorable transport characteristics during the lithiation process based on Hirshfeld charge analysis and steric interaction calculations. The storage capacity of the host B4C3 is calculated as 2770.2 mAhg−1 which is notably higher than that of graphite anode. The computed value of open circuit voltage is 0.62 V per Li. The value of diffusion coefficient and ionic conductivity σ is 0.7 × 10−8 m2/s and 0.78 S/m respectively which predicts excellent overall anodic operation of the material. The transition barrier of the Li ions in the material is determined through Cl-NEB, which shows the lowest value of 0.06 eV along the x-axis.