Raman probing carbon & aqueous electrolytes interfaces and molecular dynamics simulations towards understanding electrochemical properties under polarization conditions in supercapacitors

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dc.creatorRafael Felipe Vicentini
dc.creatorHudson Giovani Zanin
dc.creatorLeonardo Morais da Silva
dc.creatorDébora Vilela Franco
dc.creatorWillian Gonçalves Nunes
dc.creatorJuliane Fiates
dc.creatorGustavo Doubek
dc.creatorLuís Fernando Mercier Franco
dc.creatorRenato Garcia de Freitas Sobrinho
dc.creatorCristiano Fantini Leite
dc.date.accessioned2023-08-29T17:43:24Z
dc.date.accessioned2025-09-09T00:05:07Z
dc.date.available2023-08-29T17:43:24Z
dc.date.issued2021
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.description.sponsorshipFAPESP - Fundação de Amparo à Pesquisa do Estado de São Paulo
dc.identifier.doihttps://doi.org/10.1016/j.jechem.2021.01.003
dc.identifier.issn2096-885X
dc.identifier.urihttps://hdl.handle.net/1843/58328
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofJournal of Energy Chemistry
dc.rightsAcesso Restrito
dc.subjectCapacitores elétricos
dc.subjectCarbono
dc.subjectEletrólitos
dc.subjectAnálise espectral
dc.subject.otherDefect reorganization in graphite
dc.subject.otherSurface excess of charge
dc.subject.otherOperando Raman studies
dc.subject.otherElectrical double-layer capacitors
dc.titleRaman probing carbon & aqueous electrolytes interfaces and molecular dynamics simulations towards understanding electrochemical properties under polarization conditions in supercapacitors
dc.typeArtigo de periódico
local.citation.epage292
local.citation.spage279
local.citation.volume60
local.description.resumoRaman probing of carbon electrode and electrolyte under dynamic conditions is performed here using different aqueous electrolytes to elucidate the fundamental events occurring in electrochemical supercapacitor during charge–discharge processes. The areal capacitance ranges from 1.54 to 2.31 mF cm−2 and it is determined using different techniques. These findings indicate that the Helmholtz capacitance governs the overall charge-storage process instead of the space charge (quantum) capacitance commonly verified for HOPG electrodes in the range of ~ 3 to 7 µF cm−2. Molecular dynamics simulations are employed to elucidate the origin of the reversible Raman spectral changes during the charge–discharge processes. A correlation is verified between the reversible Raman shift and the surface excesses of the different ionic species. A theoretical framework is presented to relate the effect of the applied potential on the Raman shift and its correlation with the surface ionic charge. It is proposed that the Raman shift is governed by the interaction of solvated cations with graphite promoted by polarization conditions. It is the first time that a comparative study on different aqueous electrolyte pH and cation ion size has been performed tracking the Raman spectra change under dynamic polarization conditions and contrasting with comprehensive electrochemistry and dynamic molecular simulations studies. This study shines lights onto the charge-storage mechanism with evidence of Kohn anomaly reduction in the carbon electrode during the reversible adsorption/desorption and insertion/extraction of ionic species.
local.identifier.orcidhttps://orcid.org/0000-0001-6906-8669
local.identifier.orcidhttps://orcid.org/0000-0002-7295-4378
local.identifier.orcidhttps://orcid.org/0000-0002-1255-4911
local.identifier.orcidhttps://orcid.org/0000-0002-2923-3647
local.identifier.orcidhttps://orcid.org/0000-0003-1866-9039
local.identifier.orcidhttps://orcid.org/0000-0001-9349-4801
local.identifier.orcidhttps://orcid.org/0000-0003-4480-7212
local.identifier.orcidhttps://orcid.org/0000-0003-0436-7857
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://www.sciencedirect.com/science/article/pii/S2095495621000231

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