A comprehensive data infrastructure for redox-active organic molecules towards non-aqueous redox flow batteries

Abstract

The shift of energy production towards renewable, yet at times inconsistent, resources like solar and wind have increased the need for better energy storage solutions. An emerging energy storage technology that is highly scalable and cost-effective is the redox-flow battery comprised of redox-active organic materials. Designing optimum materials for redox flow batteries involves balancing key properties such as the redox potential, stability, and solubility of the redox-active molecules. Here, we present the Data-enabled Discovery and Design to Transform Liquid-based Energy Storage (D3TaLES) database, a curated data collection of more than 43,000 redox-active organic molecules that are of potential interest as the redox-active species for redox flow batteries with the aim to offer readily accessible and uniform data for big data metanalyses. D3TaLES raw data and derived properties are organized into a molecule-centric schema, and the database ontology contributes to the establishment of community reporting standards for electrochemical data. Data are readily accessed and analyzed through an easy-to-use web interface. The data infrastructure is coupled with data upload and processing tools that extract, transform, and load relevant data from raw computation or experimental data files, all of which are available to the public via a D3TaLES API. These processing tools along with an embedded high-throughput computational workflow enable community contributions and versatile data sharing and analysis, not only in redox-flow battery research but also in any field that applies redox-active organic molecules.