Organic Functional Materials for Sustainable Energy Storage: From Basic Aspects to Rational Design

Organic electrode materials (OEMs) are emerging as potential candidates to breakthrough scientific challenges in electrochemical energy storage.

This will enable the transition to a long-term sustainable energy system by accelerating the implementation of truly green-battery technologies.

However, for OEMs to become a competitive alternative the severe materials issues related to energy density, rate capability and cycling stability need to be resolved. This research program will address these challenges by interplaying quantum mechanics and artificial intelligence.

A new platform for In-silico materials design will be developed with the following goals: (i) to achieve fundamental understanding of the underlying electrochemistry of OEMs at the molecular level and (ii) to design novel materials before an attempt for synthesis is made. The strategy comprises a stepwise approach.

Firstly, the density functional theory will be combined with evolutionary and machine-learning algorithms to unveil the mechanism of electrochemical reactions during battery cycling. Then, a high-throughput screening algorithm will be designed and implemented to search for novel compounds.

The developed tools and database will compose a software package that will be freely distributed for scientific community.

The successful realization of this project will significantly contribute in the transition to a long-term sustainable energy system in Sweden.