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.
