Teoretiska studier av funtionella material för energilaring: elektrokemiska gränsytor och avancerad spektroskopi

Tidsperiod: 2020-07-01 till 2021-06-30

Projektledare: Olle Eriksson

Finansiär: Vetenskapsrådet

Bidragstyp: Stöd till forskningsmiljö

Budget: 75 000 SEK

This proposal shall initialize a long term collaboration between the Swedish and Brazilian groups, around battery technologies and materials science.  We aim 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. The current VR call is intended to carry out these initial projects. Funding for the longer term collaboration, with goals outlined in the proposal text, will be pursued. The tools developed for spectroscopy within this collaboration can be applied also to other materials, forming an excellent complement to the Swedish and Brazilian synchrotron facilities.