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Issue 2, 2015
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Computational design of molecules for an all-quinone redox flow battery

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Abstract

Inspired by the electron transfer properties of quinones in biological systems, we recently showed that quinones are also very promising electroactive materials for stationary energy storage applications. Due to the practically infinite chemical space of organic molecules, the discovery of additional quinones or other redox-active organic molecules for energy storage applications is an open field of inquiry. Here, we introduce a high-throughput computational screening approach that we applied to an accelerated study of a total of 1710 quinone (Q) and hydroquinone (QH2) (i.e., two-electron two-proton) redox couples. We identified the promising candidates for both the negative and positive sides of organic-based aqueous flow batteries, thus enabling an all-quinone battery. To further aid the development of additional interesting electroactive small molecules we also provide emerging quantitative structure-property relationships.

Graphical abstract: Computational design of molecules for an all-quinone redox flow battery

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Supplementary files

Article information


Submitted
02 Oct 2014
Accepted
19 Nov 2014
First published
21 Nov 2014

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2015,6, 885-893
Article type
Edge Article
Author version available

Computational design of molecules for an all-quinone redox flow battery

S. Er, C. Suh, M. P. Marshak and A. Aspuru-Guzik, Chem. Sci., 2015, 6, 885
DOI: 10.1039/C4SC03030C

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