Key Messages

A first principle based study of the electrochemical properties of LiCoBO3 has been carried out. The theoretical energy density of LiMBO3 (M = Mn, Fe, Co) is comparable with the corresponding olivine phosphate. Low volume change during cycling gives it structural stability during full charging and discharging, hence making it a promising battery material. A 12.5% cation substitution with Mg, Mn, Ni, Cu and Zn was chosen to evaluate the electrochemical properties of the compounds.

Effect of cation substitution on the electrochemical potential of LiCoBO3: An ab initio study