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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries

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Author(s):
Lourenco, Tuanan C. [1] ; Dias, Luis Gustavo [2] ; Da Silva, Juarez L. F. [1]
Total Authors: 3
Affiliation:
[1] Univ Sao Paulo, Sao Carlos Inst Chem, BR-13560970 Sao Carlos, SP - Brazil
[2] Univ Sao Paulo, Chem Dept, FFCLRP, BR-14040901 Ribeirao Preto, SP - Brazil
Total Affiliations: 2
Document type: Journal article
Source: ACS APPLIED ENERGY MATERIALS; v. 4, n. 5, p. 4444-4458, MAY 24 2021.
Web of Science Citations: 0
Abstract

Ionic liquids are a promising alternative to common organic electrolytes in sodium-ion batteries that offer a unique combination of physical and chemical properties, leading to the development of high-performance batteries. To improve our atomistic understanding of the Na+ transport mechanism, aggregation effects, and electrolyte performance, we report a theoretical investigation based on the combination of classical molecular dynamics simulations based on the CL\&P force field and density functional theory calculations for 25 different ionic liquids (ILs), which includes anions based or related to the {[}Tf2N](-) anion, while the cations are based on the imidazolium and ammonium-based ones. From our molecular dynamics (MD) simulations and analyses, we found that the Na+ aggregation is a result of multiple Na+-anion interactions in the systems and the consequent improvement of the Na+ transport number due to the hopping diffusion mechanism. Although all studied systems have shown X{[}anion](x)(-y) aggregates, there is a direct correlation between the anion structure and the size of the aggregates, in which flexible anions with a large degree of charge delocalization yield larger aggregates. The electrochemical windows estimated from first-principles calculations exceed 4.0 eV, which indicates the good performance of the systems for electrolyte applications. (AU)

FAPESP's process: 18/21401-7 - Multi-User Equipment approved in grant 2017/11631-2: cluster computational de alto desempenho - ENIAC
Grantee:Juarez Lopes Ferreira da Silva
Support Opportunities: Multi-user Equipment Program
FAPESP's process: 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications
Grantee:Juarez Lopes Ferreira da Silva
Support Opportunities: Research Grants - Research Centers in Engineering Program
FAPESP's process: 19/23681-0 - From ab initio to continuum methods to the screening of sodium-ion battery materials
Grantee:Tuanan da Costa Lourenço
Support Opportunities: Scholarships in Brazil - Post-Doctoral