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Title: Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries

Abstract

The stability limits of quinones, molecules that show promise as redox-active electrolytes in aqueous flow batteries, are explored for a range of backbone and substituent combinations with high-throughput virtual screening.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]
  1. Department of Chemistry and Chemical Biology; Harvard University; Cambridge; USA
  2. Department of Chemistry and Chemical Biology; Harvard University; Cambridge; USA; Harvard John A. Paulson School of Engineering and Applied Sciences
  3. Harvard John A. Paulson School of Engineering and Applied Sciences; Cambridge; USA
  4. Department of Chemistry and Chemical Biology; Harvard University; Cambridge; USA; Department of Chemistry and Department of Computer Science
Publication Date:
Research Org.:
United Technologies Corporation, Farmington, CT (United States)
Sponsoring Org.:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
OSTI Identifier:
1613712
DOE Contract Number:  
AR0000767
Resource Type:
Journal Article
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Volume: 7; Journal Issue: 20; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Energy & Fuels; Materials Science

Citation Formats

Tabor, Daniel P., Gómez-Bombarelli, Rafael, Tong, Liuchuan, Gordon, Roy G., Aziz, Michael J., and Aspuru-Guzik, Alán. Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries. United States: N. p., 2019. Web. doi:10.1039/c9ta03219c.
Tabor, Daniel P., Gómez-Bombarelli, Rafael, Tong, Liuchuan, Gordon, Roy G., Aziz, Michael J., & Aspuru-Guzik, Alán. Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries. United States. https://doi.org/10.1039/c9ta03219c
Tabor, Daniel P., Gómez-Bombarelli, Rafael, Tong, Liuchuan, Gordon, Roy G., Aziz, Michael J., and Aspuru-Guzik, Alán. Tue . "Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries". United States. https://doi.org/10.1039/c9ta03219c.
@article{osti_1613712,
title = {Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries},
author = {Tabor, Daniel P. and Gómez-Bombarelli, Rafael and Tong, Liuchuan and Gordon, Roy G. and Aziz, Michael J. and Aspuru-Guzik, Alán},
abstractNote = {The stability limits of quinones, molecules that show promise as redox-active electrolytes in aqueous flow batteries, are explored for a range of backbone and substituent combinations with high-throughput virtual screening.},
doi = {10.1039/c9ta03219c},
url = {https://www.osti.gov/biblio/1613712}, journal = {Journal of Materials Chemistry. A},
issn = {2050-7488},
number = 20,
volume = 7,
place = {United States},
year = {2019},
month = {1}
}

Works referenced in this record:

An All-Organic Non-aqueous Lithium-Ion Redox Flow Battery
journal, June 2012


A metal-free organic–inorganic aqueous flow battery
journal, January 2014


Alkaline quinone flow battery
journal, September 2015


A redox-flow battery with an alloxazine-based organic electrolyte
journal, July 2016


A Total Organic Aqueous Redox Flow Battery Employing a Low Cost and Sustainable Methyl Viologen Anolyte and 4-HO-TEMPO Catholyte
journal, December 2015


An Inexpensive Aqueous Flow Battery for Large-Scale Electrical Energy Storage Based on Water-Soluble Organic Redox Couples
journal, January 2014


An Aqueous Redox-Flow Battery with High Capacity and Power: The TEMPTMA/MV System
journal, October 2016


A New Michael-Reaction-Resistant Benzoquinone for Aqueous Organic Redox Flow Batteries
journal, January 2017


Long-Cycling Aqueous Organic Redox Flow Battery (AORFB) toward Sustainable and Safe Energy Storage
journal, January 2017


A Neutral pH Aqueous Organic–Organometallic Redox Flow Battery with Extremely High Capacity Retention
journal, February 2017


A stable two-electron-donating phenothiazine for application in nonaqueous redox flow batteries
journal, January 2017


Bioelectrocatalytic NAD + /NADH inter-conversion: transformation of an enzymatic fuel cell into an enzymatic redox flow battery
journal, January 2017


Low-Potential Pyridinium Anolyte for Aqueous Redox Flow Batteries
journal, October 2017


Alkaline Benzoquinone Aqueous Flow Battery for Large-Scale Storage of Electrical Energy
journal, December 2017


Multi-redox Molecule for High-Energy Redox Flow Batteries
journal, September 2018


A biomimetic high-capacity phenazine-based anolyte for aqueous organic redox flow batteries
journal, June 2018


Alkaline Quinone Flow Battery with Long Lifetime at pH 12
journal, September 2018


A Phosphonate‐Functionalized Quinone Redox Flow Battery at Near‐Neutral pH with Record Capacity Retention Rate
journal, January 2019


Organic Redox Species in Aqueous Flow Batteries: Redox Potentials, Chemical Stability and Solubility
journal, December 2016


Highly water-soluble three-redox state organic dyes as bifunctional analytes
journal, January 2016


Anthraquinone Derivatives in Aqueous Flow Batteries
journal, December 2016


Extending the Lifetime of Organic Flow Batteries via Redox State Management
journal, April 2019


Computational design of molecules for an all-quinone redox flow battery
journal, January 2015


Bio-Inspired Electroactive Organic Molecules for Aqueous Redox Flow Batteries. 1. Thiophenoquinones
journal, September 2015


Understanding and Mitigating Capacity Fade in Aqueous Organic Redox Flow Batteries
journal, January 2018


The Fukui Function: A Key Concept Linking Frontier Molecular Orbital Theory and the Hard-Soft-Acid-Base Principle
journal, July 1995


Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity
journal, June 2016


Chemical Reactivity of Enolate Ions: The Local Hard and Soft Acids and Bases Principle Viewpoint
journal, October 1994


The Hard and Soft Acids and Bases Principle: An Atoms in Molecules Viewpoint
journal, April 1994


Quinone 1 e and 2 e /2 H + Reduction Potentials: Identification and Analysis of Deviations from Systematic Scaling Relationships
journal, November 2016


Achieving Accurate Reduction Potential Predictions for Anthraquinones in Water and Aprotic Solvents: Effects of Inter- and Intramolecular H-Bonding and Ion Pairing
journal, September 2016


Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014


Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
journal, August 2009


Computational Calculation of Equilibrium Constants: Addition to Carbonyl Compounds
journal, October 2009

  • Gómez-Bombarelli, Rafael; González-Pérez, Marina; Pérez-Prior, María Teresa
  • The Journal of Physical Chemistry A, Vol. 113, Issue 42
  • https://doi.org/10.1021/jp907209a