Fluoroalkoxyaluminate-based ionic liquids as electrolytes for sodium-ion batteries

Autor(es)

Fiates, Juliane ; Ratochinski, Rafael H. ; Lourenco, Tuanan C. ; Da Silva, Juarez L. F. ; Dias, Luis G.

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF MOLECULAR LIQUIDS; v. 369, p. 12-pg., 2023-01-01.

Resumo

Ionic liquids (ILs) are a promising class of materials because of their unique properties such as high elec-trochemical stability window and intrinsic conductive nature, which are desirable in the development of high-performance electrolytes for energy storage applications. However, the strong Coulombic interac-tions between cation and anion, which contributes to the high viscosity of the ILs, are the main bottleneck in their applications as electrolytes. Weakly coordinated anions-based ILs are a class of electrolytes with high degree of charge delocalization, which leads to weak ionic interactions and improves the ionic trans-port. Here, we have performed molecular dynamics simulations and density functional theory calcula-tions of imidazolium and ammonium-based ionic liquids in different Na' mole fractions comprising the weakly coordinated fluoroalkoxyaluminate anion ([Al(Ohfip)4]-). The results have shown that the 0.8-scaled OPLS-AA based force field predicted the transport properties of neat systems with good accu-racy. The Na'-[anion] pair structural and lifetime analysis suggest that the fluoroalkoxyaluminate pro-motes lower lifetimes and facilitates the mobility of Na' in these systems. Although the cations provided similar transport and structural results for Na', the theoretical electrochemical stability win-dows of the ammonium-derived ILs exhibited values above 5.0 eV, which indicates good performance for energy storage applications.(c) 2022 Elsevier B.V. All rights reserved. (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: 18/21401-7 - EMU concedido no processo 2017/11631-2: cluster computacional de alto desempenho - ENIAC
• Beneficiário: Juarez Lopes Ferreira da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Programa Equipamentos Multiusuários
• Processo FAPESP: 19/23681-0 - De métodos ab initio até o contínuo para a busca de materiais para baterias de sódio-íon
• Beneficiário: Tuanan da Costa Lourenço
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado