DFT examination of potential of adsorbed Gallium oxide and Tin dioxide to carbon nanocages as anodes in metal ion batteries

Abstract Here, the abilities of carbon nanocages (C60, C72 and C84) as anode electrodes in lithium-ion battery (LIB) and potassium-ion battery (KIB) were examined by theoretical method. The effects of adsorbed Gallium oxide (GaO) and Tin dioxide (SnO2) on performances of C60, C72 and C84 as anode electrodes in LIB and KIB were investigated. The cell voltage (Vcell), Gibbs free energy (Gad), band gap energy (EHLG) and charge transferred (q) of studied complexes were calculated. Results indicated that Gibbs free energies of adsorption of GaO on C60, C72 and C84 nanocages were higher than SnO2. The band gap energy of GaO-C84 was lower than GaO-C60 and GaO-C72. Results showed that adsorbed SnO2 and GaO can increase the |q|, |Gad| and Vcell values of C60, C72 and C84 nanocages, significantly. Finally, the C84-SnO2 as novel anode electrodes in LIB and KIB with the highest Vcell was proposed to use in electrical machines.