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>COMPUTATIONAL STUDIES OF DECOMPOSITION MECHANISMS OF CATECHOL COMPOUNDS FOR AQUEOUS REDOX FLOW BATTERY APPLICATION
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COMPUTATIONAL STUDIES OF DECOMPOSITION MECHANISMS OF CATECHOL COMPOUNDS FOR AQUEOUS REDOX FLOW BATTERY APPLICATION
One of the main challenges in developing new batteries beyond Li-ion is the selection and discovery of suitable electrolyte materials. High-throughput computational screening techniques have been used as an effective alternative to expensive experimentation for discovery of new materials to select electrolyte materials based on multiple property evaluations.(l) By using high-throughput quantum chemical predictions of properties, the hieratical computing scheme was shown to effectively eliminate many unpromising candidates and uncover structure-property relationships for developing design principles. However, experimental validation work for the selected molecule candidates shows that most of the computationally selected compounds have irreversible redox activity, suggesting the instability of these molecules in either neutral or charged states is the key limitation of their application in electrolyte system. Unfortunately, stability is too complicated to be addressed using high-throughput computation as there are many degradation mechanisms possible and there is no simple descriptor available for prediction. Therefore, the most rational approach to address stability problem is to study stability of different classes of molecules under the assumption that similar degradation mechanism applies to the same class of compounds. Structure-reactivity correlation can then be established to further predict stability of more compounds of the same class.
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