Organic Electroactive Molecules for Li-Organic Hybrid Redox Flow Battery Application

A Systematic Assessment of Quantum mechanical (density functional theory) and semiempirical methods are highly powerful techniques that allow the study of electroactive organic compounds and the discovery of organic electroactive substances for Li-hybrid redox flow batteries for the assessment of natural cathode substances. In this paper, a combination of semiempirical AM1 with PM3 calculation methods was implemented for the theoretical lumo energy for screening of a large number of quinone derivatives taking Lumo energy as a lead descriptor for selection of finer candidate and use for further analysis by DFT method B2LYP-D3 with 6-31++G (d, p) basis set was used to calculate electrochemical properties value for the detection of some best candidates for use in the new generation of Li- organic hybrid redox flow battery. The calculation of its electro-active properties using DMA as solvent. This computational screening becomes centered on comparing all molecules designed to predict the cell potentials of quinone-primarily for the design of cathode organic electroactive material for LiHRFB batteries. Additionally, we also compared the homo Lumo gap to get the best molecule that has better electron reorganization energy as compared to all the descriptors the homo-LUMO gap of the quinone derivative act as a lead descriptor for the analysis of electron reorganization energy. Solvation energy Calculation was done using the CPCM model accompanied with the aid of reduction strength calculation with DFT yielded high accuracy for finding the suitable organic molecules.