Anchored Fullerene Material for Lithium ion Battery Applications:

Abstract

In future the next generation of LIB applications in electronics and automobiles lead to the investigation of high capacity and stable anode materials. Density functional calculations have been applied to study the structure and stabilities of Li-decorated

pristineC60 and hydrogenated fullereneC60H18. This report also describes the theo- retical evaluation of Li adsorption to doped hydrogenated fullerene (N and B). The

calculated binding energy values of C60Li5, C60H18Li4, BC59H18Li and NC59H18Li are (-10.2eV), (-12.5eV), (4.31eV), (-0.06eV) respectively, showing the stronger binding interaction of Li+ with hydrogenated fullerene due to formation of negatively charged

carbon active sites. We concluded that the binding energies per Li+ of N-doped H- fullerene has greater values as compare to H-fullerene and are not suitable for B-doped

H-fullerene due to its electron withdrawing nature. The calculated ∆EGAP values of sta- ble complexes C60Li1,2,3,4,5(1.57eV) , C60H18Li1,2,3,4(0.48eV) and N5C55H18Li5(-0.2eV)

showing decreased trend and leading the complexes towards high stability and more con- ductivity. EHOMO, ELUMO and energy gap analysis predicting that the N5C55H18Li5

is more stable anode material. The interpretation of IR spectra of all stable molecules obtained during frequency analysis contributed to identify specific functionl groups. The PES of this material shows highest nucleophilic character therefore it can bind five Li+ ions. The values of the theoretical specific capacities of stable complexes C60Li1,2,3,4,5, C60H18Li1,2,3,4,5 and N5C55H18Li5 are found to be 186.12mAh/g, 181.58mAh/g and 179.15 mAh/g respectively. This study represents a unique methodology for increasing anode capacity and optimization of an anod’s electrochemical properties by controlling the nitrogen content of the active material.