Computational Screening of Electroactive Biobased-Phthalimide Molecules for Redox Flow Batteries
Alex S. Moraes, Rafaela Binda da Silva, Murilo A. Dada, Giovanna Tâmega, Luana Cristina Italiano Faria, Raphaella Von Stein, Graziela C. Sedenho, Ernesto C. Pereira, Marco A. B. Ferreira
TL;DR
This paper uses computational methods to find sustainable phthalimide compounds for use in redox flow batteries, identifying a promising biobased candidate with excellent electrochemical properties.
Contribution
A high-throughput computational screening and synthesis of biobased phthalimide derivatives for redox flow batteries is presented.
Findings
A biobased phthalimide compound was identified with quasi-reversible redox behavior and high solubility.
The compound showed exceptional cycling stability over 2,000 redox events without degradation.
A sustainable Diels–Alder route was used to synthesize a promising derivative.
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 via a sustainable Diels–Alder route. Electrochemical characterization revealed quasi-reversible…
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Taxonomy
TopicsAdvanced battery technologies research · Electrocatalysts for Energy Conversion · Ionic liquids properties and applications