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Title: 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 organicbased 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 structureproperty relationships.

Authors:
 [1];  [2]; ORCiD logo [2];  [2]
  1. Harvard Univ., Cambridge, MA (United States); Leiden Univ. (Netherlands)
  2. Harvard Univ., Cambridge, MA (United States)
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN); Harvard Univ., Cambridge, MA (United States)
Sponsoring Org.:
USDOE Advanced Research Projects Agency - Energy (ARPA-E); Netherlands Organization for Scientific Research (NWO); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1624913
Grant/Contract Number:  
AC02-98CH10886; AR0000348; ACI-1053575
Resource Type:
Accepted Manuscript
Journal Name:
Chemical Science
Additional Journal Information:
Journal Volume: 6; Journal Issue: 2; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry

Citation Formats

Er, Süleyman, Suh, Changwon, Marshak, Michael P., and Aspuru-Guzik, Alán. Computational design of molecules for an all-quinone redox flow battery. United States: N. p., 2014. Web. doi:10.1039/c4sc03030c.
Er, Süleyman, Suh, Changwon, Marshak, Michael P., & Aspuru-Guzik, Alán. Computational design of molecules for an all-quinone redox flow battery. United States. doi:10.1039/c4sc03030c.
Er, Süleyman, Suh, Changwon, Marshak, Michael P., and Aspuru-Guzik, Alán. Fri . "Computational design of molecules for an all-quinone redox flow battery". United States. doi:10.1039/c4sc03030c. https://www.osti.gov/servlets/purl/1624913.
@article{osti_1624913,
title = {Computational design of molecules for an all-quinone redox flow battery},
author = {Er, Süleyman and Suh, Changwon and Marshak, Michael P. and Aspuru-Guzik, Alán},
abstractNote = {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 organicbased 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 structureproperty relationships.},
doi = {10.1039/c4sc03030c},
journal = {Chemical Science},
number = 2,
volume = 6,
place = {United States},
year = {2014},
month = {11}
}

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Cited by: 151 works
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