First-principles study of functional materials for energy storage: electrochemical interfaces and advanced spectroscopy

• Grant number: 20/00802-3
• Support Opportunities: Regular Research Grants
• Duration: November 01, 2021 - April 30, 2023
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Convênio/Acordo: Swedish Research Council (VR)
• Mobility Program: SPRINT - Projetos de pesquisa - Mobilidade
• Principal Investigator: Helena Maria Petrilli
• Grantee: Helena Maria Petrilli
• Principal researcher abroad: Olof Ragnar Eriksson
• Institution abroad: Uppsala University (UU), Sweden
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Associated researchers: ANGELA BURLAMAQUI KLAUTAU CRISPINO ; Filipe Camargo Dalmatti Alves Lima
• Associated research grant: 18/07760-4 - Functional lattice instabilities in naturally layered perovskites, AP.R

Abstract

This proposal shall initialize a long term collaboration between the Swedish and Brazilian groups, around battery technologies and materials science. We aim is to develop a theoretical platform based on density functional theory (DFT) combined with advanced spectroscopy calculations, to characterize and design functional materials relevant to the next generation of solid-state Li-metal battery technologies. The project focuses on electrochemical interfaces. In a shorter term (one year) the goals are: a)initiate this theoretical collaboration through scientific missions related to battery technology; b)carry out benchmark calculations to evaluate the appropriate theoretical level for electronic structure, chemical interactions and spectroscopy; c)initiate the implementation of the spectroscopy tools; d) establish collaboration with experimental partners in Sweden and Brazil (for example, using synchrotron radiation facilities as MAX-IV and Sirius) that would benefit from the theoretical tools developed here Funding for the longer term collaboration will be pursued. In a longer term (five years) the goals are: a) achieve fundamental understanding on the underlying mechanisms of the charge transfer reaction and ionic conductivity across the lithium metal-electrolyte interface, unveiling the atomic-level properties that govern the electrochemical stability; b) employ machine learning methodology, trained on the DFT based calculations, to efficiently and accurately unveil the interface structures; c) develop theoretical tools that can be used to analyze experimental x-ray absorption spectra and resonant inelastic x-ray spectra of interfaces. These tools can be applied to other materials, forming an excellent complement to the Swedish and Brazilian synchrotron facilities. (AU)

Scientific publications

(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)

SOUSA, O. M.; SORGENFREI, F.; ASSALI, L. V. C.; LALIC, M. V.; KLAUTAU, A. B.; THUNSTROM, P.; ARAUJO, C. M.; ERIKSSON, O.; PETRILLI, H. M.. Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4: An ab-initio study. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, v. 175, p. 6-pg., 2023-01-14. (20/00802-3)