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Design of electrode and electrolyte materials for energy storage applications

Abstract

This project addresses the development and investigation of both electrolyte and electrode components for energy storage applications. Molecular dynamics and DFT techniques are a powerful method for the development and study of new materials. Three distinct topics are proposed: one focuses on improving properties of electrolyte, as ionic liquids or aqueous electrolytes, by altering the composition, constituent ions, molar fractions, and aqueous and organic mixtures. A second one, focuses on increasing supercapacitor yield by employing 2D materials with exclusive properties to provide an enhanced electrode response. And a third, aim the computational investigation of the corrosion mechanism at the electrode-electrolyte interface, based on the voltage induced in different modified graphene electrodes. (AU)

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Scientific publications (6)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
MESSIAS, ANDRESA; FILETI, EUDES E.. Assessing the impact of valence asymmetry in ionic solutions and its consequences on the performance of supercapacitors. Physical Chemistry Chemical Physics, v. 24, n. 34, p. 9-pg., . (20/16467-9)
MALASPINA, THACIANA; COLHERINHAS, GUILHERME; WEITZNER, STEPHEN E.; WOOD, BRANDON C.; FILETI, EUDES ETERNO. Unraveling local structures of Salt-in-Water and Water-in-Salt electrolytes via ab initio molecular dynamics. JOURNAL OF MOLECULAR LIQUIDS, v. 383, p. 9-pg., . (20/16467-9)
DE ARAUJO CHAGAS, HENRIQUE; FILETI, EUDES ETERNO; COLHERINHAS, GUILHERME. A molecular dynamics study of graphyne-based electrode and biocompatible ionic liquid for supercapacitor applications. JOURNAL OF MOLECULAR LIQUIDS, v. 360, p. 9-pg., . (20/16467-9)
MALASPINA, THACIANA; COLHERINHAS, GUILHERME; WEITZNER, STEPHEN E.; WOOD, BRANDON C.; FILETI, EUDES ETERNO. Ab Initio Dynamics of Graphene and Graphyne Electrodes in Vacuum and in the Presence of Electrolytes. Journal of Physical Chemistry C, v. 127, n. 13, p. 9-pg., . (20/16467-9)
MALASPINA, THACIANA; V. VOROSHYLOVA, IULIIA; CORDEIRO, M. NATALIA D. S.; FILETI, EUDES ETERNO. Probing the local structures of Choline-Glycine Electrolytes: Insights from ab initio simulations. JOURNAL OF MOLECULAR LIQUIDS, v. 390, p. 8-pg., . (20/16467-9)
CHAGAS, HENRIQUE DE ARAUJO; FILETI, EUDES ETERNO; COLHERINHAS, GUILHERME. Comparing supercapacitors with graphene/graphyne electrodes and [Bmim][PF6], [Emim][BF4], [Ch][Gly] and [Pyr][Tfsi] ionic liquids using molecular dynamics. JOURNAL OF MOLECULAR LIQUIDS, v. 379, p. 10-pg., . (20/16467-9)

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