Enhancing the electrode potential in Li-ion battery through atomic cluster approach

Li-ion battery has wide area of application starting from low power consumer electronics to high power electric vehicles. However, their large scale application in electric vehicles are required further improvement due to their low specific power density. Several studies have found that related parameters can be taken care of by considering different cathode/anode materials and electrolytes. Recently, a noble approach has been reported on the basis of cluster size in which the use of Li₃ cluster has been suggested as a potential component of the battery electrode material. In the present work, we have worked towards the improvement in the electrode potential of Li₃ cluster with various electrolytes. Using the Ab initio quantum chemical calculation and the dielectric continuum model, the ionization potential and free energy of Li_n (n ≤ 8) cluster have been studied in both gas phase as well as in the dielectric solvent medium. We found that Li₃ exhibits the highest electrode potential among clusters in all the used solvents and the ethylene and propylene carbonate are found to show further improvement in the electrode potential. The enhancement in the potential is related to the ionization energy and difference of the solvation energy of the lithium clusters.