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

Grant number: 20/00802-3
Support type:Regular Research Grants
Duration: November 01, 2021 - October 31, 2022
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Cooperation agreement: Swedish Research Council (VR)
Mobility Program: SPRINT - Projetos de pesquisa - Mobilidade
Principal researcher:Helena Maria Petrilli
Grantee:Helena Maria Petrilli
Principal researcher abroad: Olof Ragnar Eriksson
Institution abroad: Uppsala University (UU), Sweden
Home Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
Assoc. 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


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)

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