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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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Publication details

The article was received on 02 Oct 2014, accepted on 19 Nov 2014 and first published on 21 Nov 2014


Article type: Edge Article
DOI: 10.1039/C4SC03030C
Citation: Chem. Sci., 2015,6, 885-893
  • Open access: Creative Commons BY license
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    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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