High-capacity electrode material BC ₃ for lithium batteries proposed by ab initio simulations

The absorption energy and diffusion rates of lithium atoms inside graphitelike boron carbide (BC ₃) crystal are investigated by the ab initio pseudopotential density-functional method using generalized gradient approximation. It is shown that lithium may effectively intercalate this structure with the maximum lithium concentration corresponding to Li ₂BC ₃ stoichiometry, which is threefold in comparison to lithium in graphite. The potential barrier values for lithium diffusion both at low and maximum concentration are about 0.19 eV, so lithium atoms inside the BC ₃ structure can move easily. These findings suggest that boron carbide looks like a good candidate as an anode material in lithium ion batteries.