Atomistic insights into the superior performance of C60-decorated graphene supercapacitors

• Published in: Journal of molecular liquids 2024-06, Vol.404, p.124855, Article 124855
• Main Authors: Silva, Isabel Amaral, Fileti, Eudes Eterno, Siqueira, Leonardo José Amaral
• Format: Article
• Language: English
• Subjects: Fullerene; Graphene; Ionic liquids; Molecular dynamics; Supercapacitors
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2024.124855

Properties of graphene-based supercapacitors decorated with ▪ fullerenes and three different electrolytes based on ▪ cation and two different anions (▪ and ▪) were investigated by atomistic molecular dynamics simulations. Our simulations reveal that the electrolyte first layer near the electrode, which is made up of the region decorated with fullerenes, is a key factor in explaining the remarkable performance of electrodes coated with ▪ fullerenes. The access of the electrolyte between the interstitial spaces formed between the ▪ molecules provides a network of extended and intense electrostatic interactions that do not exist in a pure graphene electrode. The study demonstrates that ▪ molecules are effective in creating small pores in the graphene sheets, which permit ion mobility while retaining the structural and electrostatic characteristics that are consistent with the experimentally measured values. Notably, this engineered porosity has proven to significantly increase the electrical response at the interface, dramatically improving device performance. These simulation results provide a better understanding of the ▪ porosity of the electrode and the performance of the graphene/▪-based supercapacitor. •C60 increases small pores in the graphene sheets, improving device performance.•The capacitance of the decorated electrodes is twice as large as that supercapacitor containing only graphene.•Ionic Liquids containing small ions performs better.