scholarly journals Substituent Pattern Effects on the Redox Potentials of Quinone‐Based Active Materials for Aqueous Redox Flow Batteries

ChemSusChem ◽  
2020 ◽  
Vol 13 (20) ◽  
pp. 5480-5488
Author(s):  
S. Schwan ◽  
D. Schröder ◽  
H. A. Wegner ◽  
J. Janek ◽  
D. Mollenhauer
Keyword(s):  
Redox Potentials ◽  
Active Materials ◽  
Redox Flow Batteries ◽  
Flow Batteries

scholarly journals Tuning the Performance of Aqueous Organic Redox Flow Batteries from First Principles

2020 ◽  
Author(s):  
Junting Yu ◽  
Tianshou Zhao ◽  
Ding Pan
Keyword(s):  
Energy Storage ◽  
First Principles ◽  
High Performance ◽  
Large Scale ◽  
Electrical Energy ◽  
Ab Initio Molecular Dynamics ◽  
Redox Potentials ◽  
Redox Flow Batteries ◽  
Flow Batteries ◽  
Entropy Effects

<div>Aqueous organic redox flow batteries have many appealing properties in the application of large-scale energy storage. The large chemical tunability of organic electrolytes shows great potential to improve the performance of flow batteries. Computational studies at the quantum-mechanics level are very useful to guide experiments, but in previous studies explicit water interactions and thermodynamic effects were ignored. Here, we applied the computational electrochemistry method based on ab initio molecular dynamics to calculate redox potentials of quinones and their derivatives. The calculated results are in excellent agreement with experimental data. We mixed side chains to tune their reduction potentials, and found that solvation interactions and entropy effects play a significant role in side-chain engineering. Based on our calculations, we proposed several high-performance negative and positive electrolytes. Our first-principles study paves the way towards the development of large-scale and sustainable electrical energy storage.</div>

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.

Quest for Organic Active Materials for Redox Flow Batteries: 2,3-Diaza-anthraquinones and Their Electrochemical Properties

2018 ◽  
Vol 30 (3) ◽  
pp. 762-774 ◽  
Author(s):  
Jonas D. Hofmann ◽  
Felix L. Pfanschilling ◽  
Nastaran Krawczyk ◽  
Peter Geigle ◽  
Longcheng Hong ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Active Materials ◽  
Redox Flow Batteries ◽  
Flow Batteries

scholarly journals Redox‐Flow Batteries: From Metals to Organic Redox‐Active Materials

2016 ◽  
Vol 56 (3) ◽  
pp. 686-711 ◽  
Author(s):  
Jan Winsberg ◽  
Tino Hagemann ◽  
Tobias Janoschka ◽  
Martin D. Hager ◽  
Ulrich S. Schubert
Keyword(s):  
Active Materials ◽  
Redox Flow Batteries ◽  
Redox Active ◽  
Flow Batteries

scholarly journals Too Much of a Good Thing? Assessing Performance Tradeoffs of Two-Electron Compounds for Redox Flow Batteries

2021 ◽  
Author(s):  
Bertrand Neyhouse ◽  
Alexis Fenton Jr ◽  
Fikile Brushett
Keyword(s):  
Electron Transfer ◽  
Systems Engineering ◽  
Mass Transfer Rate ◽  
Electrode Polarization ◽  
Redox Potentials ◽  
Electron Transfer Mechanism ◽  
Redox Flow Batteries ◽  
Redox Active ◽  
Flow Batteries ◽  
Electron Compounds

<p>Engineering redox-active compounds to support stable multi-electron transfer is an emerging strategy for enhancing the energy density and reducing the cost of redox flow batteries (RFBs). However, when sequential electron transfers occur at disparate redox potentials, increases in electrolyte capacity are accompanied by decreases in voltaic efficiency, restricting the viable design space. To understand these performance tradeoffs for two-electron compounds specifically, we apply theoretical models to investigate the influence of the electron transfer mechanism and redox-active species properties on galvanostatic processes. First, we model chronopotentiometry at a planar electrode to understand how the electrochemical response and associated concentration distributions depend on thermodynamic, kinetic, and mass transport factors. Second, using a zero-dimensional galvanostatic charge / discharge model, we assess the effects of these key descriptors on performance for a single half-cell. Specifically, we examine how different properties (i.e., average of the two redox potentials, difference between the two redox potentials, charging rate, mass transfer rate, and comproportionation rate) affect the electrode polarization and voltaic efficiency. Finally, we extend the galvanostatic model to include two-electron compounds in both half-cells, demonstrating compounding voltage losses for a full cell. These results evince limitations to the applicability of multi-electron compounds—as such, we suggest new directions for molecular and systems engineering that may improve the prospects of these materials within RFBs.<b></b></p>

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