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Unveiled Correlations between Electron Affinity and Solvation in Redox Potential of Quinone-Based Sodium-Ion Batteries

38 Pages Posted: 20 Jul 2018 Sneak Peek Status: Review Complete

See all articles by Ki Chul Kim

Ki Chul Kim

Georgia Institute of Technology - Computational NanoBio Technology Laboratory

Tianyuan Liu

Georgia Institute of Technology - George W. Woodruff School of Mechanical Engineering

Seung Woo Lee

Georgia Institute of Technology - George W. Woodruff School of Mechanical Engineering

Seung Soon Jang

Georgia Institute of Technology - Computational NanoBio Technology Laboratory

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Abstract

First-principles density functional theory method is employed to investigate the redox properties and charge storage performance of seven quinone derivatives and to assess their potential as cathodes in sodium-ion batteries. The computed redox properties are comprehensively correlated with other properties, namely, electron affinity (EA), solvation energy, charge storage capacity, and energy density. The obtained correlations highlight three main conclusions. First, EA and solvation energy need to be cooperatively tuned to achieve a specific redox potential. Second, the exceptionally high performance of anthraquinone-2,6-dicarboxylic acid can be explained by the correlation of the redox potential with EA and solvation energy. Third, the differences in the performance between the calculated and experimental values for the oth-er six quinone derivatives mainly result from the Na binding configurations, highlighting the experimental charge capacity is extraordinarily enhanced by metastable Na binding scenarios.

Suggested Citation

Kim, Ki Chul and Liu, Tianyuan and Lee, Seung Woo and Jang, Seung Soon, Unveiled Correlations between Electron Affinity and Solvation in Redox Potential of Quinone-Based Sodium-Ion Batteries (2018). Available at SSRN: https://ssrn.com/abstract=3217190 or http://dx.doi.org/10.2139/ssrn.3217190
This is a paper under consideration at Cell Press and has not been peer-reviewed.

Ki Chul Kim

Georgia Institute of Technology - Computational NanoBio Technology Laboratory

Atlanta, GA 30332
United States

Tianyuan Liu

Georgia Institute of Technology - George W. Woodruff School of Mechanical Engineering

801 Ferst Drive
Georgia Institute of Technology
Atlanta, GA 30332-0405
United States

Seung Woo Lee

Georgia Institute of Technology - George W. Woodruff School of Mechanical Engineering

801 Ferst Drive
Georgia Institute of Technology
Atlanta, GA 30332-0405
United States

Seung Soon Jang (Contact Author)

Georgia Institute of Technology - Computational NanoBio Technology Laboratory ( email )

Atlanta, GA 30332
United States

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