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.

scholarly journals Substituted thiadiazoles as energy-rich anolytes for nonaqueous redox flow cells

2018 ◽  
Vol 6 (15) ◽  
pp. 6251-6254 ◽  
Author(s):  
Jinhua Huang ◽  
Wentao Duan ◽  
Jingjing Zhang ◽  
Ilya A. Shkrob ◽  
Rajeev S. Assary ◽  
...  
Keyword(s):  
Organic Molecules ◽  
Structure Property ◽  
Flow Cells ◽  
Redox Flow Batteries ◽  
Structure Property Relationships ◽  
Redox Active ◽  
Flow Batteries ◽  
Redox Flow Cells

Understanding structure–property relationships is essential for designing energy-rich redox active organic molecules (ROMs) for all-organic redox flow batteries.

scholarly journals A Quantitative Evaluation of Computational Methods to Accelerate the Study of Alloxazine-Derived Electroactive Compounds for Energy Storage

2020 ◽  
Author(s):  
Qi Zhang ◽  
Abhishek Khetan ◽  
Süleyman Er
Keyword(s):  
Energy Storage ◽  
Computational Methods ◽  
High Throughput ◽  
Density Functional ◽  
Computational Cost ◽  
Orbital Energy ◽  
Redox Potentials ◽  
Redox Flow Batteries ◽  
Computational Screening ◽  
Flow Batteries

Alloxazines are a promising class of organic electroactive molecules for application in aqueous redox flow batteries. Preliminary studies show that structural modifications of alloxazines with electron-donating and/or -withdrawing functional groups help in tuning of their redox properties. High-throughput computational screening enables rational and time-efficient discovery of functional compounds. The effectiveness of high-throughput computational screening efforts is strongly dependent on the accuracy and speed at which the performance descriptors are estimated for a large pool of candidate compounds. Here, we performed a quantitative study to assess the performance of computational methods, including the forcefield based molecular mechanics, semi-empirical quantum mechanics, density functional based tight binding, and density functional theory, on the basis of their accuracy and computational cost in predicting the redox potentials of electroactive alloxazines. We compared the performances of various energy-based descriptors, including the redox reaction energy and the frontier orbital energies of the reactant and product molecules. We found that the lowest unoccupied molecular orbital energy of the reactant molecules is the best performing descriptor for the alloxazines, which is in contrast to other classes of molecules, such as quinones that we reported earlier. Importantly, we present a flexible<i> in silico</i> approach to accelerate both the singly and the high-throughput computational screening studies, therewithal considering the level of accuracy <i>vs</i> measured electrochemical data, that is principally applicable for the discovery of efficient, alloxazine-derived organic compounds for energy storage in aqueous redox 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.

scholarly journals A Quantitative Evaluation of Computational Methods to Accelerate the Study of Alloxazine-Derived Electroactive Compounds for Energy Storage

2020 ◽  
Author(s):  
Qi Zhang ◽  
Abhishek Khetan ◽  
Süleyman Er
Keyword(s):  
Energy Storage ◽  
Computational Methods ◽  
High Throughput ◽  
Density Functional ◽  
Computational Cost ◽  
Orbital Energy ◽  
Redox Potentials ◽  
Redox Flow Batteries ◽  
Computational Screening ◽  
Flow Batteries

Alloxazines are a promising class of organic electroactive molecules for application in aqueous redox flow batteries. Preliminary studies show that structural modifications of alloxazines with electron-donating and/or -withdrawing functional groups help in tuning of their redox properties. High-throughput computational screening enables rational and time-efficient discovery of functional compounds. The effectiveness of high-throughput computational screening efforts is strongly dependent on the accuracy and speed at which the performance descriptors are estimated for a large pool of candidate compounds. Here, we performed a quantitative study to assess the performance of computational methods, including the forcefield based molecular mechanics, semi-empirical quantum mechanics, density functional based tight binding, and density functional theory, on the basis of their accuracy and computational cost in predicting the redox potentials of electroactive alloxazines. We compared the performances of various energy-based descriptors, including the redox reaction energy and the frontier orbital energies of the reactant and product molecules. We found that the lowest unoccupied molecular orbital energy of the reactant molecules is the best performing descriptor for the alloxazines, which is in contrast to other classes of molecules, such as quinones that we reported earlier. Importantly, we present a flexible<i> in silico</i> approach to accelerate both the singly and the high-throughput computational screening studies, therewithal considering the level of accuracy <i>vs</i> measured electrochemical data, that is principally applicable for the discovery of efficient, alloxazine-derived organic compounds for energy storage in aqueous redox flow batteries.

scholarly journals Theoretical investigations on the structure–property relationships of Au13and AuxM13−xnanoclusters

RSC Advances ◽  
2017 ◽  
Vol 7 (81) ◽  
pp. 51538-51545 ◽  
Author(s):  
Ying Lv ◽  
Xi Kang ◽  
Sha Yang ◽  
Tao Chen ◽  
Ao Liu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Theoretical Investigations ◽  
Td Dft

The effect of ligands and dopants on AuxM13−xNCs was studied by DFT and TD-DFT calculations.

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>

scholarly journals Redox Property Tuning in Bipyridinium Salts

2021 ◽  
Vol 8 ◽  
Author(s):  
Zuzana Burešová ◽  
Milan Klikar ◽  
Petr Mazúr ◽  
Michaela Mikešová ◽  
Jaroslav Kvíčala ◽  
...  
Keyword(s):  
Redox Processes ◽  
Rotating Disc Electrode ◽  
Structure Property ◽  
Disc Electrode ◽  
Rotating Disc ◽  
Half Cell ◽  
Redox Flow Batteries ◽  
Structure Property Relationships ◽  
Reversible Redox ◽  
Small Capacity

Bipyridinium salts are currently very popular due to their perspective applications in redox flow batteries. Hence, we designed and prepared a series of bipyridiniums based on 2,2′-, 3,3′-, and 4,4′-bipyridine and 2,2′-bipyrimidine. The straightforward synthesis utilizes commercially or readily available starting compounds and their direct N-alkylation, mostly using 1,3-propanesultone. All eleven target derivatives with systematically evolved structure were investigated by cyclic voltammetry, which allowed elucidating thorough structure-property relationships. The electrochemical behavior depends primarily on the parent scaffold, type of N-alkylation, number of quaternized nitrogen atoms, planarity, counter ion as well as the used media. Two derivatives featuring quasi-reversible redox processes were further tested on rotating disc electrode and in a flow battery half-cell. 4,4′-Bipyridinium derivative bearing two sultone residues showed better performance and stability in the flow half-cell with small capacity decays of 0.09/0.15% per reduction-oxidation cycle, based on the number of the utilized redox processes (one/two).

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
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