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Issue 11, 2020

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

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Abstract

Identification of new redox compounds is essential for the design of new improved redox-flow batteries. Phenazines are a new class of organic compounds that have been recently used in electrochemical energy storage applications. By applying high-throughput density functional theory calculations, we investigated the redox-potentials of 200 phenazine derivatives in non-aqueous media containing various electron-donating or -withdrawing groups at different positions. We identified promising candidates for both the negative and positive sides of organic-based flow batteries. By adding an appropriate number of functional groups at the specific targeted positions, the redox potentials can be modified up to −0.65 V (for the electron-donating amino groups) and to +2.25 V (for the electron-withdrawing cyano groups) compared to the parent phenazine. The analysis of the results revealed the effect of both the functional groups and their position on the redox potential. By strategically partially functionalizing with EDGs at the appropriate positions, a redox potential equal to or even more negative than that of full functionalization can be obtained. To further accelerate the design of new improved batteries, a computational approach was used in order to assess their structural stability. The results show that the proposed compounds are predicted to have similar stabilities to other organic molecules that are used in redox-flow batteries.

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

Supplementary files

Article information


Submitted
04 May 2020
Accepted
15 Jul 2020
First published
03 Aug 2020

This article is Open Access

Sustainable Energy Fuels, 2020,4, 5513-5521
Article type
Paper

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

C. de la Cruz, A. Molina, N. Patil, E. Ventosa, R. Marcilla and A. Mavrandonakis, Sustainable Energy Fuels, 2020, 4, 5513 DOI: 10.1039/D0SE00687D

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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