To develop more cost-effective and sustainable battery technology, organic electrode materials have received lots of attention since organic electrode materials are composed of earth abundant elements such as carbon, oxygen, nitrogen, sulfur, and hydrogen and their properties can be finely tuned via well-established principles of organic chemistry.In this study, we aim at establishing an integrated design framework to identify high-performance organic electrode materials through the first-principles modeling approach. Thus, various DFT methods are used to obtain the redox potentials of various quinone-derivatives 1) to identify accurate computational method and process; 2) to achieve the structure-property relationship by investigating effect of molecular architectures such as aromaticity and functional groups on electrochemical properties, which can guide the development of new organic materials for battery applications. We compare our computational results with experimental data for validating our approach.

First-principles modeling approach toward quinone-derivatives for Li ion battery: Effect of molecular architecture on electrochemical properties

248th National Meeting (2014)

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