A DFT studies on a potential anode compound for Li-ion batteries: Hexa-cata-hexabenzocoronene nanographen

In this work, the possible apply of a hexa-cata-hexabenzocoronene HCor as anode material was studied for Li-ion batteries (LIBs) using the B۳LYP/۶-۳۱G* level. The planar structure of HCor is less stable (by about ۰.۲۴۳ hartree) in comparison with the twisted structure. The Li cation and neutral are suitably adsorbed high up the middle of a HCor hexagonal ring with the adsorption energy of -۱۲۰.۳ and -۲.۷ kcal/mol, respectively. The calculated specific storage capacity of HCor is ۴۵۰.۱ mAh/g and the great cell voltage is ۲.۶۳ V generated by the interaction between Li+ and HCor. The HCOR is considered an ideal candidate to be used as an anode material in LIBs because of high storage capacity and ion mobility.

Keywords:

LIBs , Density functional theory , Battery , Lithium , Nanostructure