First Principles Study on the Structural and Electrochemical Properties of LiCoO2 and Ni Doped LiCoO2 Cathodes in Lithium Batteries

First principles computational approach on the Structural and Electrochemical properties of undoped LiCoO2 and Ni doped LiCoO2 is studied with Vesta Application Software and Density Functional Theory calculations on Quantum Espresso Package. Results from the study indicate doping LiCoO2 with Ni increases the cell voltage and reduces the rate of formation of oxygen vacancies ensuring there is structural stability of the cathode during the lithium process of charging and discharging. Overall, the Structural and Electrochemical properties of Ni doped LiCoO2 as cathode material is greatly improved increasing the life span as compared to the intrinsic LiCoO2 as cathode material for battery applications.