Abstract
We investigated the possible use of a hexa-cata-hexabenzocoronene nanographene (HCHN) as an anode material for Mg-ion batteries (MIBs) implementing the B3LYP-gCP-D3/6-31G* scheme. The Mg cation or atom is adsorbed on the HCHN with the adsorption energy of - 200.3 or - 4.7kcal/mol. The energy barrier related to transferring Mg cation on the HCHN surface was calculated to be 7.5kcal/mol, producing the diffusion coefficient of 1.90 × 10-8cm2/s. It shows that the ion mobility is high and the rate of charge or discharge is fast. The calculated specific storage capacity of HCHN is 589.4mAh/g and the great cell voltage is 4.23V that is generated by the interaction of cation-π between Mg2+ and HCHN, which is strong. The HCHN is considered an ideal candidate to be used as an anode material in MIBs since its storage capacity and ion mobility are high, and it has a large cell voltage.
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