Incorporation of earth-abundant organic molecules into aqueous flow batteries offers various advantages over conventional stationary battery technologies, such as scalability, kinetics, stability, solubility, and tunability1. With the opportunity to use molecules for grid-scale energy storage, the challenge is to find top candidates that will meet the required properties of practical batteries. We will present the main components of a materials genomic approach aimed to find suitable molecules: (1) high-throughput first-principles calculations for massive data generation, (2) developing theoretical models for virtual screening, (3) validation and improvement of models and results through experiments, and (4) data analysis to extract quantitative structure-property relationships2.
B. Huskinson et al. A metal-free organic–inorganic aqueous flow battery. Nature 505, 195-198 (2014).
2. S. Er et al. Computational design of molecules for an all-quinone redox flow battery. Submitted (2014).