Computational analysis of TEMPO derivatives catholyte on redox-couple potential
Session Number
CHEM 03
Advisor(s)
Dr. Rajeev Surendran Assary, Argonne National Laboratory, Material Science Division
Discipline
Chemistry
Start Date
17-4-2025 2:30 PM
End Date
17-4-2025 2:45 PM
Abstract
This paper aims to find and evaluate optimal catholytes materials for Aqueous Organic Redox Flow Batteries (AORFBs) through using Density Functional Theory (DFT) calculation and other techniques. DFT is an atomistic modeling method that can provide accurate performance predictions of electrodes, electrolyte and membranes, significantly reducing experimental time and cost. The organic material I chose to focus on is 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives containing electron-withdrawing groups. TEMPO compounds often face challenges including insufficient solubility and low redox potential in AORFB applications so this study finds noble derivatives and performs atomistic modeling to observe different derivatives' effect on redox potential.
Computational analysis of TEMPO derivatives catholyte on redox-couple potential
This paper aims to find and evaluate optimal catholytes materials for Aqueous Organic Redox Flow Batteries (AORFBs) through using Density Functional Theory (DFT) calculation and other techniques. DFT is an atomistic modeling method that can provide accurate performance predictions of electrodes, electrolyte and membranes, significantly reducing experimental time and cost. The organic material I chose to focus on is 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives containing electron-withdrawing groups. TEMPO compounds often face challenges including insufficient solubility and low redox potential in AORFB applications so this study finds noble derivatives and performs atomistic modeling to observe different derivatives' effect on redox potential.