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

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

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Title: Computational design of molecules for an all-quinone redox flow battery
Author: Er, Suleyman; Suh, Changwon; Marshak, Michael; Aspuru-Guzik, Alan

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Citation: Er, Süleyman, Changwon Suh, Michael P. Marshak, and Alán Aspuru-Guzik. 2015. “Computational Design of Molecules for an All-Quinone Redox Flow Battery.” Chem. Sci. 6 (2): 885–893. doi:10.1039/c4sc03030c.
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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.
Published Version: doi:10.1039/c4sc03030c
Terms of Use: This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAA
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:24830920
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