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

Author(s)

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

• Document type: Journal article
• Source: JOURNAL OF MOLECULAR LIQUIDS; v. 404, p. 8-pg., 2024-05-08.

Abstract

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)

• FAPESP's process: 22/11983-4 - Spectroscopy signal enhancement: nanomaterials, theory, and computer simulation
• Grantee: Mauro Carlos Costa Ribeiro
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 18/21401-7 - Multi-User Equipment approved in grant 2017/11631-2: cluster computational de alto desempenho - ENIAC
• Grantee: Juarez Lopes Ferreira da Silva
• Support Opportunities: Multi-user Equipment Program
• FAPESP's process: 19/18125-0 - Computational study of materials with application in energy storage
• Grantee: Leonardo José Amaral de Siqueira
• Support Opportunities: Regular Research Grants
• FAPESP's process: 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications
• Grantee: Juarez Lopes Ferreira da Silva
• Support Opportunities: Research Grants - Research Centers in Engineering Program