Computational Screening of Electroactive Biobased-Phthalimide Molecules for Redox Flow Batteries.

ABSTRACT: In the search of sustainable materials for energy storage, phthalimide-based compounds have shown great potential as anolytes for redox flow batteries (RFBs). Here, we conducted a high-throughput computational screening of 5,705 phthalimide derivatives, including a strategically designed subset of biobased candidates derived from renewable platform chemicals. Structure-property analyses, grounded in principles of physical organic chemistry, were employed to elucidate key trends related to redox potential, radical stability, and solubility, properties critical to RFB performance. Statistical modeling and clustering analysis further refined the selection of optimal candidates. From these efforts, a promising biobased compound was identified, and a closely related derivative was synthesized v

SUBMITTER: Moraes AS 

PROVIDER: S-EPMC12814552 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature