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From ab initio to continuum methods to the screening of sodium-ion battery materials

Grant number: 19/23681-0
Support Opportunities:Scholarships in Brazil - Post-Doctoral
Effective date (Start): September 01, 2020
Effective date (End): November 30, 2024
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Juarez Lopes Ferreira da Silva
Grantee:Tuanan da Costa Lourenço
Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
Host Company:Universidade de São Paulo (USP). Instituto de Química de São Carlos (IQSC)
Associated research grant:17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications, AP.PCPE
Associated scholarship(s):22/05652-5 - Polarizable force fields for the Investigation of sodium-ion battery materials, BE.EP.PD


In the last 30 years, the lithium-ion batteries became the most used energy storage technology on the market, however, recent projections have shown that in the next decades the lithium could be scarce due to the increase in the battery demand. Due to the similarities with the lithium, the large abundance of the sodium in the planet, and the related costs of the materials used as battery components, the sodium-ion batteries have been considered promissory candidates for the replacement of the lithium-ion batteries. Although Na+ and Li+ present chemical similarities, the sodium-ion batteries present some incompatibilities with the materials used as commercial electrodes in the lithium-ion batteries. The graphite anodes present poor sodium intercalation due to thermodynamic incompatibilities, while the transition metal oxides cathodes present relative instabilities due to the phase changes caused by the modifications of the Na+ concentrations at the electrochemical cycle. For the electrolytes, the main drawback in relation to the Li+ batteries are the undesirable reactions at the anode surface and the Solid Electrolyte Interface (SEI) formation. Therefore, it is evident the necessity of the development of new specific materials for sodium-ion batteries. The present project has as aim the multiscale computational screening from ab initio methods until continuum calculations for specific materials for anodes and electrolytes for sodium-ion batteries. The choice of the multiscale computational approach is based on the ease to access atomistic information and the correlation with experimental data, along with the low costs involved and the possibility to test a large range of materials. With the development of a multiscale methodology for the study of sodium-ion batteries, also will be possible to perform the study concerning different batteries types, such as K, Ca and Mg. (AU)

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Scientific publications (9)
(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)
FREITAS, LUIS PAULO M.; ESPIRITO SANTO, ANDERSON A.; LOURENCO, TUANAN C.; DA SILVA, JUAREZ L. F.; FELICIANO, GUSTAVO TROIANO. Steric and Electrostatic Effects on the Diffusion of CH4/CH3OH in Copper-Exchanged Zeolites: Insights from Enhanced Sampling Molecular Dynamics and Free Energy Calculations. Langmuir, v. 37, n. 26, p. 8014-8023, . (19/23681-0, 17/11631-2, 18/21401-7)
FIATES, JULIANE; RATOCHINSKI, RAFAEL H.; LOURENCO, TUANAN C.; DA SILVA, JUAREZ L. F.; DIAS, LUIS G.. Fluoroalkoxyaluminate-based ionic liquids as electrolytes for sodium-ion batteries. JOURNAL OF MOLECULAR LIQUIDS, v. 369, p. 12-pg., . (17/11631-2, 18/21401-7, 19/23681-0)
LOURENCO, TUANAN C.; DIAS, LUIS GUSTAVO; DA SILVA, JUAREZ L. F.. Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries. ACS APPLIED ENERGY MATERIALS, v. 4, n. 5, p. 4444-4458, . (18/21401-7, 17/11631-2, 19/23681-0)
DE MENDONCA, JOAO PAULO A.; LOURENCO, TUANAN C.; FREITAS, LUIS PAULO M.; SANTO, ANDERSON A. E.; FELICIANO, GUSTAVO T.; DA SILVA, JUAREZ L. F.. Molecular dynamics investigation of the structural and energetic properties of CeO2-MOx (M = Gd, La, Ce, Zr) nanoparticles. MATERIALS ADVANCES, . (19/23681-0, 17/11631-2, 18/21401-7)
LOURENCO, TUANAN C.; BARROS, LETICIA M. S.; ANCHIETA, CHAYENE G.; NEPEL, THAYANE C. M.; JULIO, JULIA P. O.; DIAS, LUIS GUSTAVO; MACIEL FILHO, RUBENS; DOUBEK, GUSTAVO; DA SILVA, JUAREZ L. F.. Tuning aprotic solvent properties with long alkyl chain ionic liquid for lithium-based electrolytes. JOURNAL OF MATERIALS CHEMISTRY A, v. 10, n. 21, p. 18-pg., . (17/11958-1, 18/21401-7, 17/11631-2, 19/23681-0)
DE SOUZA, RAFAEL MAGLIA; LOURENCO, TUANAN C.; AMARAL DE SIQUEIRA, LEONARDO JOSE; KARTTUNEN, MIKKO; DA SILVA, JUAREZ L. F.; DIAS, LUIS GUSTAVO. Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid. JOURNAL OF MOLECULAR LIQUIDS, v. 338, . (18/21401-7, 17/26102-5, 17/11631-2, 19/23681-0, 18/13867-6, 19/18125-0)
MORAES, ALEX S.; PINHEIRO, GABRIEL A.; LOURENC, TUANAN C.; LOPES, MAURO C.; QUILES, MARCOS G.; DIAS, LUIS G.; DA SILVA, JUAREZ L. F.. Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. N/A, p. 11-pg., . (17/11631-2, 18/21401-7, 19/23681-0)
LOURENCO, TUANAN C.; SIQUEIRA, LEONARDO J. A.; DIAS, LUIS G.; DA SILVA, JUAREZ L. F.. Identification of sodiation mechanisms in graphite-based negative electrodes by molecular dynamics simulations combined with potential of mean force. Electrochimica Acta, v. 468, p. 13-pg., . (17/11631-2, 18/21401-7, 22/05652-5, 19/23681-0)
DE MENDONCA, JOAO PAULO A.; CALDERAN, FELIPE, V; LOURENCO, TUANAN C.; QUILES, MARCOS G.; DA SILVA, JUAREZ L. F.. Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of Finite- Size Particles. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 62, n. 22, p. 10-pg., . (20/05329-4, 18/21401-7, 17/11631-2, 19/23681-0)

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