The effect of boron-doped on capacity of carbon cathode of rechargeable lithium-ion batteries

Purpose - To focus on the development of negative materials with a large Li ion capacity. Design/methodology/approach - All calculations were performed using the Own N-layered Integrated molecular Orbital and molecular Mechanics method with Becke 3-parameter, Lee, Yang, Parr for high-level treatment and with the universal force field for low-level treatment. Findings - It was found that boron substitution created an electron acceptor level in a lower energy region than that for the pristine carbon. So that the Li absorption energy for the boron-substituted cluster was much larger than that for the pristine carbon. Moreover, with the increase of the concentration of boron, adsorption energy increased considerably all cases. Research limitations/implications - Two Li ions in the centre of the model were considered. Li ions of quantity 4, 6, 8, etc. could also be considered. Practical implications - The method developed provided a simple and practical solution to development of negative materials with a large Li ion capacity. Originality/value - The finding that with the increase of the concentration of boron, adsorption energy increased considerably in all cases.