Comparing supercapacitors with graphene/graphyne electrodes and [Bmim][PF6], [Emim][BF4], [Ch][Gly] and [Pyr][Tfsi] ionic liquids using molecular dynamics

Autor(es)

Chagas, Henrique de Araujo ; Fileti, Eudes Eterno ; Colherinhas, Guilherme

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF MOLECULAR LIQUIDS; v. 379, p. 10-pg., 2023-06-01.

Resumo

Two-dimensional carbon materials, such as graphene and graphyne, have been very relevant in the context of energy storage applications. Such materials have unique physical, chemical and electronic properties. Graphyne, in particular, exhibits even more remarkable properties related to its larger specific area, greater electronic mobility, and its intrinsic band-gap. In this work, we present a series of results from an extensive set of atomistic molecular dynamics simulations that compare the efficiency of these two materials as electrodes in electric double layer capacitors. Although there is already a considerable volume of work on graphene and graphyne, an extensive comparison of their performances in energy storage applications under thermodynamic conditions has not yet been presented. Here our simulations investigate the electrostatic properties of eight different supercapacitors, four of which are graphene and the other graphyne, in different electrolytes. A detailed analysis of the energetic and electrostatic of these is reported for all systems. The performance of the supercapacitors is described in terms of their electrode capacitance, providing a set of results that indicate the superiority of the graphyne electrode over the graphene electrodes. (AU)

• Processo FAPESP: 20/16467-9 - Desenvolvimento de materiais de eletrodo e eletrólito para aplicações de armazenamento de energia
• Beneficiário: Eudes Eterno Fileti
• Modalidade de apoio: Auxílio à Pesquisa - Regular