Density Functional theory Investigations of Benzoquinones Derivatives first and Second Reduction Potential for Redox Flow Battery Application
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Date
2024-08
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Addis Ababa University
Abstract
Quinones are excellent candidates for organic-based redox-flow batteries due to their high redox potential. In this study, the first and second redox potentials of benzoquinone (BQ) and its derivatives were calculated using the state-of-the-art density functional theory (DFT) tool implemented in Gaussian 09 software at the theory level of B3LYP with 6-311G/d basis set and CPCM solvation model. The BQ derivatives were derived by adding EWD substituents (-CHO, -COCH3, -COOCH3, -CF3, –CN, -NO2Inaddition to the effect of functional groups, solvation free energy, and HOMO-LUMO energies and the reduction potentials was studied. The DFT results revealed that the EWD substituted BQ were found to have the highest first and second redox potentials than EDG substituted BQ. Moreover, the electrochemical behaviour of BQ and its derivatives in n-hexane (C6H14),dimethylsulphoxide (DMSO), and water solvents were studied. Due to the solvent’s hydrogen bonding, polarity, and dielectric constant, the average reduction potential measurements have the following trends: n-hexane less than DMSO and water.
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Keywords
Benzoquinone Derivatives, Density Functional theory, Redox Potentials, Redox-Flow Batteries