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.

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 New insights into phenazine-based organic redox flow batteries by using high-throughput DFT modelling

2020 ◽  
Vol 4 (11) ◽  
pp. 5513-5521 ◽  
Author(s):  
Carlos de la Cruz ◽  
Antonio Molina ◽  
Nagaraj Patil ◽  
Edgar Ventosa ◽  
Rebeca Marcilla ◽  
...  
Keyword(s):  
Dft Calculations ◽  
High Throughput ◽  
Aqueous Media ◽  
Redox Potentials ◽  
Structure Property ◽  
Redox Flow Batteries ◽  
Structure Property Relationships ◽  
Flow Batteries ◽  
Dft Modelling ◽  
Interesting Structure

DFT calculations reveal interesting structure–property relationships of the redox potentials of phenazines in non-aqueous media.

Theoretical and Experimental Investigation of the Stability Limits of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries

2018 ◽  
Author(s):  
Daniel Tabor ◽  
Rafael Gómez-Bombarelli ◽  
Liuchuan Tong ◽  
Roy G. Gordon ◽  
Michael J. Aziz ◽  
...  
Keyword(s):  
Nucleophilic Addition ◽  
Density Functional ◽  
Reduction Potential ◽  
Low Cost ◽  
Aqueous Media ◽  
Electrical Energy ◽  
Redox Flow Batteries ◽  
Water Solvent ◽  
Flow Batteries ◽  
The Stability

<div> <div> <p>Quinone-hydroquinone pairs have been proposed as biologically-inspired, low-cost redox couples for organic electrolytes for electrical energy storage, particularly in aqueous redox flow batteries. In their oxidized form, quinones are electrophiles that can react with the nucleophilic water solvent resulting in loss of active electrolyte. Here we study two mechanisms of nucleophilic addition of water, one reversible and one irreversible, that limit quinone performance in practical flow batteries. Using a combination of density functional theory and semi-empirical calculations, we have quantified the source of the instability of quinones in water, and explored the relationships between chemical structure, electrochemical reduction potential, and decomposition or instability mechanisms. By combining these computational estimates with the experimental study of the aqueous stability of alizarin-derived quinones, quantitative thresholds for chemical stability of oxidized quinones were established. Finally, ∼140,000 prospective quinone pairs (over 1,000,000 calculations including decomposition products) were analyzed in a virtual screening using the learned design principles. Our conclusions suggest that numerous low reduction potential molecules are stable with respect to nucleophilic addition, but promising high reduction potential molecules are much rarer. This latter fact suggests the existence of a stability cliff for this family of quinone-based organic molecules, which challenges the development of all-quinone aqueous redox flow batteries.<br></p> </div> </div>

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.

Blatter Radicals as Bipolar Materials for Symmetric Redox-Flow Batteries

2021 ◽  
Author(s):  
Jelte Steen ◽  
Jules Nuismer ◽  
Vytautas Eiva ◽  
Albert Wiglema ◽  
Nicolas Daub ◽  
...  
Keyword(s):  
Active Material ◽  
Chemical Degradation ◽  
Limiting Factors ◽  
Redox Potentials ◽  
X Ray Crystallography ◽  
Redox Flow Batteries ◽  
Redox Active ◽  
Flow Batteries ◽  
The Stability ◽  
Bipolar Electrochemistry

Redox-active organic molecules are promising charge-storage materials for redox-flow batteries (RFBs), but material crossover between posolyte/negolyte and chemical degradation are limiting factors in the performance of all-organic RFBs. We demonstrate that the bipolar electrochemistry of 1,2,4-benzotriazin-4-yl (Blatter) radicals allows construction of batteries with symmetric electrolyte composition. Cyclic voltammetry shows that these radicals retain reversible bipolar electrochemistry also in the presence of water. The redox potentials of derivatives with a C(3)-CF3 substituent are least affected by water and, moreover, these compounds show >90% capacity retention after charge/discharge cycling in a static H-cell for seven days (ca. 100 cycles). Testing these materials in a flow regime at 0.1 M concentration of active material confirmed the high cycling stability under conditions relevant for RFB operation, and demonstrated that polarity inversion in a symmetric flow battery may be used to rebalance the cell. Chemical synthesis provides insight in the nature of the charged species by spectroscopy and (for the oxidized state) X-ray crystallography. The stability of these compounds in all three states of charge highlights the potential for application in symmetric organic redox-flow batteries.

Theoretical and Experimental Investigation of the Stability Limits of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries

2018 ◽  
Author(s):  
Daniel Tabor ◽  
Rafael Gómez-Bombarelli ◽  
Liuchuan Tong ◽  
Roy G. Gordon ◽  
Michael J. Aziz ◽  
...  
Keyword(s):  
Nucleophilic Addition ◽  
Density Functional ◽  
Reduction Potential ◽  
Low Cost ◽  
Aqueous Media ◽  
Electrical Energy ◽  
Redox Flow Batteries ◽  
Water Solvent ◽  
Flow Batteries ◽  
The Stability

<div> <div> <p>Quinone-hydroquinone pairs have been proposed as biologically-inspired, low-cost redox couples for organic electrolytes for electrical energy storage, particularly in aqueous redox flow batteries. In their oxidized form, quinones are electrophiles that can react with the nucleophilic water solvent resulting in loss of active electrolyte. Here we study two mechanisms of nucleophilic addition of water, one reversible and one irreversible, that limit quinone performance in practical flow batteries. Using a combination of density functional theory and semi-empirical calculations, we have quantified the source of the instability of quinones in water, and explored the relationships between chemical structure, electrochemical reduction potential, and decomposition or instability mechanisms. By combining these computational estimates with the experimental study of the aqueous stability of alizarin-derived quinones, quantitative thresholds for chemical stability of oxidized quinones were established. Finally, ∼140,000 prospective quinone pairs (over 1,000,000 calculations including decomposition products) were analyzed in a virtual screening using the learned design principles. Our conclusions suggest that numerous low reduction potential molecules are stable with respect to nucleophilic addition, but promising high reduction potential molecules are much rarer. This latter fact suggests the existence of a stability cliff for this family of quinone-based organic molecules, which challenges the development of all-quinone aqueous redox flow batteries.<br></p> </div> </div>

scholarly journals Theoretical and Experimental Investigation of the Stability Limits of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries

2018 ◽  
Author(s):  
Daniel Tabor ◽  
Rafael Gómez-Bombarelli ◽  
Liuchuan Tong ◽  
Roy G. Gordon ◽  
Michael J. Aziz ◽  
...  
Keyword(s):  
Nucleophilic Addition ◽  
Density Functional ◽  
Reduction Potential ◽  
Low Cost ◽  
Aqueous Media ◽  
Electrical Energy ◽  
Redox Flow Batteries ◽  
Water Solvent ◽  
Flow Batteries ◽  
The Stability

<div> <div> <p>Quinone-hydroquinone pairs have been proposed as biologically-inspired, low-cost redox couples for organic electrolytes for electrical energy storage, particularly in aqueous redox flow batteries. In their oxidized form, quinones are electrophiles that can react with the nucleophilic water solvent resulting in loss of active electrolyte. Here we study two mechanisms of nucleophilic addition of water, one reversible and one irreversible, that limit quinone performance in practical flow batteries. Using a combination of density functional theory and semi-empirical calculations, we have quantified the source of the instability of quinones in water, and explored the relationships between chemical structure, electrochemical reduction potential, and decomposition or instability mechanisms. By combining these computational estimates with the experimental study of the aqueous stability of alizarin-derived quinones, quantitative thresholds for chemical stability of oxidized quinones were established. Finally, ∼140,000 prospective quinone pairs (over 1,000,000 calculations including decomposition products) were analyzed in a virtual screening using the learned design principles. Our conclusions suggest that numerous low reduction potential molecules are stable with respect to nucleophilic addition, but promising high reduction potential molecules are much rarer. This latter fact suggests the existence of a stability cliff for this family of quinone-based organic molecules, which challenges the development of all-quinone aqueous redox flow batteries.<br></p> </div> </div>

Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design

2021 ◽  
Vol 9 (9) ◽  
pp. 3324-3333 ◽  
Author(s):  
Ke Zhao ◽  
Ömer H. Omar ◽  
Tahereh Nematiaram ◽  
Daniele Padula ◽  
Alessandro Troisi
Keyword(s):  
Virtual Screening ◽  
Quantum Chemistry ◽  
High Throughput ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Quantum Chemistry Calculations ◽  
Donor Acceptor ◽  
Molecular Semiconductors ◽  
High Throughput Virtual Screening

125 potential TADF candidates are identified through quantum chemistry calculations of 700 molecules derived from a database of 40 000 molecular semiconductors. Most of them are new and some do not belong to the class of donor–acceptor molecules.

A novel compound active against SARS-CoV-2 targeting Uridylate-specific endoribonuclease (NendoU/NSP15): In silico and in vitro investigations

2021 ◽  
Author(s):  
Sumit Kumar ◽  
Yash Gupta ◽  
Samantha Zak ◽  
Charu Upadhyay ◽  
Neha Sharma ◽  
...  
Keyword(s):  
Virtual Screening ◽  
High Throughput ◽  
In Silico ◽  
Specific Enzyme ◽  
Cyclic Phosphates ◽  
High Throughput Virtual Screening

NendoU (NSP15) is an Mn(2+)-dependent, uridylate-specific enzyme, which leaves 2'-3'-cyclic phosphates 5' to the cleaved bond. Our in-house library was subjected to high throughput virtual screening (HTVS) to identify compounds...

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