scholarly journals Influence of Hydrotropes on the Solubilities and Diffusivities of Redox-Active Organic Compounds for Aqueous Flow Batteries

ACS Omega ◽  
2021 ◽  
Author(s):  
Yingchi Cheng ◽  
Derek M. Hall ◽  
Jonathan Boualavong ◽  
Robert J. Hickey ◽  
Serguei N. Lvov ◽  
...  
Keyword(s):  
Organic Compounds ◽  
Redox Active ◽  
Flow Batteries ◽  
Aqueous Flow

A subtractive approach to molecular engineering of dimethoxybenzene-based redox materials for non-aqueous flow batteries

2015 ◽  
Vol 3 (29) ◽  
pp. 14971-14976 ◽  
Author(s):  
Jinhua Huang ◽  
Liang Su ◽  
Jeffrey A. Kowalski ◽  
John L. Barton ◽  
Magali Ferrandon ◽  
...  
Keyword(s):  
High Capacity ◽  
Molecular Engineering ◽  
Active Materials ◽  
Redox Flow Batteries ◽  
Redox Active ◽  
Flow Batteries ◽  
Aqueous Flow

The development of new high capacity redox active materials is key to realizing the potential of non-aqueous redox flow batteries (RFBs).

scholarly journals On Lifetime and Cost of Redox-Active Organics for Aqueous Flow Batteries

2020 ◽  
Vol 5 (3) ◽  
pp. 879-884 ◽  
Author(s):  
Fikile R. Brushett ◽  
Michael J. Aziz ◽  
Kara E. Rodby
Keyword(s):  
Redox Active ◽  
Flow Batteries ◽  
Aqueous Flow

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

2015 ◽  
Vol 6 (2) ◽  
pp. 885-893 ◽  
Author(s):  
Süleyman Er ◽  
Changwon Suh ◽  
Michael P. Marshak ◽  
Alán Aspuru-Guzik
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Computational Design ◽  
Redox Flow Battery ◽  
Flow Battery ◽  
Screening Approach ◽  
Redox Active ◽  
Flow Batteries ◽  
Aqueous Flow

We demonstrate a successful high-throughput screening approach for the discovery of inexpensive, redox-active quinone molecules for organic-based aqueous flow batteries.

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

2019 ◽  
Vol 7 (20) ◽  
pp. 12833-12841 ◽  
Author(s):  
Daniel P. Tabor ◽  
Rafael Gómez-Bombarelli ◽  
Liuchuan Tong ◽  
Roy G. Gordon ◽  
Michael J. Aziz ◽  
...  
Keyword(s):  
Virtual Screening ◽  
High Throughput ◽  
Aqueous Media ◽  
Redox Flow Batteries ◽  
Redox Active ◽  
Flow Batteries ◽  
Aqueous Flow ◽  
The Stability ◽  
Stability Limits ◽  
High Throughput Virtual Screening

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.

Theoretical Exploration of 2,2’-Bipyridines as Electro-Active Compounds in Flow Batteries

2019 ◽  
Author(s):  
Mariano Sánchez-Castellanos ◽  
Martha M. Flores-Leonar ◽  
Zaahel Mata-Pinzón ◽  
Humberto G. Laguna ◽  
Karl García-Ruiz ◽  
...  
Keyword(s):  
Redox Potential ◽  
Active Material ◽  
Chemical Properties ◽  
Small Subset ◽  
Solubility In Water ◽  
Protonation Reaction ◽  
Redox Active ◽  
Physico Chemical ◽  
Pka Value ◽  
Flow Batteries

Compounds from the 2,2’-bipyridine molecular family were investigated for use as redox-active materials in organic flow batteries. For 156 2,2’-bipyridine derivatives reported in the academic literature, we calculated the redox potential, the pKa for the first protonation reaction, and the solubility in aqueous solutions. Using experimental data on a small subset of derivatives, we were able to calibrate our calculations. We find that functionalization with electron-withdrawing groups leads to an increase of the redox potential and to an increase of the molecular acidity (as expressed in a reduction of the pKa value for the first protonation step). Furthermore, calculations of solubility in water indicate that some of the studied derivatives have adequate solubility for flow battery applications. Based on an analysis of the physico-chemical properties of the 156 studied compounds, we down-select five molecules with carbonyl- and nitro-based functional groups, whose parameters are especially promising for potential application as negative redox-active material inorganic flow batteries.

Theoretical Exploration of 2,2’-Bipyridines as Electro-Active Compounds in Flow Batteries

2019 ◽  
Author(s):  
Mariano Sánchez-Castellanos ◽  
Martha M. Flores-Leonar ◽  
Zaahel Mata-Pinzón ◽  
Humberto G. Laguna ◽  
Karl García-Ruiz ◽  
...  
Keyword(s):  
Redox Potential ◽  
Active Material ◽  
Chemical Properties ◽  
Small Subset ◽  
Solubility In Water ◽  
Protonation Reaction ◽  
Redox Active ◽  
Physico Chemical ◽  
Pka Value ◽  
Flow Batteries

Compounds from the 2,2’-bipyridine molecular family were investigated for use as redox-active materials in organic flow batteries. For 156 2,2’-bipyridine derivatives reported in the academic literature, we calculated the redox potential, the pKa for the first protonation reaction, and the solubility in aqueous solutions. Using experimental data on a small subset of derivatives, we were able to calibrate our calculations. We find that functionalization with electron-withdrawing groups leads to an increase of the redox potential and to an increase of the molecular acidity (as expressed in a reduction of the pKa value for the first protonation step). Furthermore, calculations of solubility in water indicate that some of the studied derivatives have adequate solubility for flow battery applications. Based on an analysis of the physico-chemical properties of the 156 studied compounds, we down-select five molecules with carbonyl- and nitro-based functional groups, whose parameters are especially promising for potential application as negative redox-active material inorganic flow batteries.

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