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

Autor(es)

Silva, Isabel Amaral ; Fileti, Eudes Eterno ; Siqueira, Leonardo Jose Amaral

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF MOLECULAR LIQUIDS; v. 404, p. 8-pg., 2024-05-08.

Resumo

Properties of graphene-based supercapacitors decorated with C 60 fullerenes and three different electrolytes based on [EMIM] + cation and two different anions ([NTf 2 ] - and [BF 4 ] - ) 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 C 60 fullerenes. The access of the electrolyte between the interstitial spaces formed between the C 60 molecules provides a network of extended and intense electrostatic interactions that do not exist in a pure graphene electrode. The study demonstrates that C 60 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 C 60 porosity of the electrode and the performance of the graphene/C 60 -based supercapacitor. (AU)

• Processo FAPESP: 22/11983-4 - Espectroscopias com intensificação de sinal: nanomateriais, teoria e simulação computacional
• Beneficiário: Mauro Carlos Costa Ribeiro
• Modalidade de apoio: Auxílio à Pesquisa - Temático
• Processo FAPESP: 18/21401-7 - EMU concedido no processo 2017/11631-2: cluster computacional de alto desempenho - ENIAC
• Beneficiário: Juarez Lopes Ferreira da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Programa Equipamentos Multiusuários
• Processo FAPESP: 19/18125-0 - Estudo computacional de materiais com aplicação em armazenamento de energia
• Beneficiário: Leonardo José Amaral de Siqueira
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 17/11631-2 - CINE: desenvolvimento computacional de materiais utilizando simulações atomísticas, meso-escala, multi-física e inteligência artificial para aplicações energéticas
• Beneficiário: Juarez Lopes Ferreira da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Programa Centros de Pesquisa em Engenharia