An evaluation of the capacitive behavior of supercapacitors as a function of the radius of cations using simulations with a constant potential method

Autor(es)

Paulista Neto, Antenor J. ^[1] ; da Silva, Debora A. C. ^[1] ; Goncalves, Vanessa A. ^{[2, 3]} ; Zanin, Hudson ^[1] ; Freitas, Renato G. ^{[2, 3]} ; Fileti, Eudes E. ^[4]

Afiliação do(s) autor(es)

^[1] Univ Estadual Campinas, Ctr Innovat New Energies, Sch Elect & Comp Engn, Adv Energy Storage Div, Carbon Sci Tech Labs, Av Albert Einstein 400, BR-13083852 Campinas, SP - Brazil

^[2] Univ Fed Mato Grosso, Inst Phys, BR-78060900 Cuiaba, MT - Brazil

^[3] Univ Fed Mato Grosso, Dept Chem, Lab Computat Mat, BR-78060900 Cuiaba, MT - Brazil

^[4] Univ Fed Sao Paulo, Inst Sci & Technol, BR-12247014 Sao Jose Dos Campos, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Physical Chemistry Chemical Physics; v. 24, n. 5, p. 3280-3288, FEB 2 2022.
• Citações Web of Science: 0

Resumo

We report on the atomistic molecular dynamics, applying the constant potential method to determine the structural and electrostatic interactions at the electrode-electrolyte interface of electrochemical supercapacitors as a function of the cation radius (Cs+, Rb+, K+, Na+, Li+). We find that the electrical double layer is susceptible to the size, hydration layer volume, and cations' mobility and analyzed them. Besides, the transient potential shows an increase in magnitude and length as a function of the monocation size, i.e., Cs+ > Rb+ > K+ > Na+ > Li+. On the other hand, the charge distribution along the electrode surface is less uniform for large monocations. Nonetheless, the difference is not observed as a function of the radius of the cation for the integral capacitance. Our results are comparable to studies that employed the fixed charge method for treating such systems. (AU)

• 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
• Processo FAPESP: 14/02163-7 - Desenvolvimento de dispositivos supercapacitores a partir de grafenos, nanotubos de carbono e diamantes
• Beneficiário: Hudson Giovani Zanin
• Modalidade de apoio: Auxílio à Pesquisa - Jovens Pesquisadores
• Processo FAPESP: 17/11958-1 - CINE - Divisão para Armazenamento de Energia Avançado
• Beneficiário: Rubens Maciel Filho
• Modalidade de apoio: Auxílio à Pesquisa - Programa Centros de Pesquisa em Engenharia