Ab Initio Molecular Dynamic Simulation of the Ionic Transport Mechanisms for LiCoO2 and Ni Doped LiCoO2 as Cathodes in Lithium Batteries

Ab initio molecular dynamic simulation of LiCoO2 and Ni-doped LiCoO2 is studied to determine the ionic transport properties of both materials relying on their electronic structure information. Results obtained from the study suggest doping LiCoO2 with Nickel affects the energy band gap of LiCoO2 making the energy band gap narrower thereby enhancing the electronic conductivity of the material. Also, from the Ab initio MD simulation results of LiCoO2 and nickel-doped LiCoO2. Ni-doped LiCoO2 is a better ionic conductor with a higher lithium ion diffusion rate than LiCoO2 cathode material at a temperature of 300 K (at high temperature). Indicating the ionic transport mechanism of undoped LiCoO2 cathode material is improved when doped with Nickel.