Issue 2, 2015

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

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

Supplementary files

Article information

Article type
Edge Article
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
Creative Commons BY license

Chem. Sci., 2015,6, 885-893

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

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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