Tuning Reduction Potential of Redox-Active Material through Quantum Mechanics Molecular Design

Presenter

Adrian Miller

Campus

Massachusetts Bay Community College

Sponsor

Maricris Mayes, Department of Chemistry, Massachusetts Bay Community College

Schedule

Session 4, 2:30 PM - 3:15 PM [Schedule by Time][Poster Grid for Time/Location]

Location

Poster Board A60, Campus Center Auditorium, Row 3 (A41-A60) [Poster Location Map]

Abstract

Redox flow batteries have garnered significant attention as a viable energy storage technology. Non-aqueous redox flow batteries NRFBs), in particular, have piqued scientific interest owing to their wider electrochemical stability windows (ESW), surpassing those achievable with aqueous solutions. While vanadium-based electrolytes, such as vanadium(4+) bis-hydroxyiminodiacetic acid ([VBH]2-), have shown remarkable stability, their theoretical voltages are lower than the allowable ESW for NRFB-relevant solvents. In this study, we look at the effect of VBH modification on the reduction potential in acetonitrile using quantum mechanical calculations. Our findings show that the presence of electron-withdrawing groups such as methyl, ethyl, propyl, and phenyl increases the reduction potential of VBH, while the presence of electron-donating groups such as fluorine decreases the reduction potential. This approach offers a way to tune the reduction potentials towards designing optimized electrolytes for energy storage.

Keywords

Electrochemical, Electron-accepting, Tunable, Innovative

Research Area

Chemistry and Materials Science

SIMILAR ABSTRACTS (BY KEYWORD)