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

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)