Computational analysis of TEMPO derivatives catholyte on redox-couple potential

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\u27 effect on redox potential