# A data-driven elucidation of the challenges in designing stable quinone derivatives for aqueous organic redox flow batteries: correlations between thermodynamics of chemical degradation and energy capacity metrics

https://mdr.nims.go.jp/datasets/194eeebf-865e-4afd-bcc5-f96ab57019ca

## File

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- [STAM-2026-0109_data.zip](https://mdr.nims.go.jp/filesets/15b6c63e-a08c-4d22-b6af-a6faf97c93c7/download) ([Detail](https://mdr.nims.go.jp/filesets/15b6c63e-a08c-4d22-b6af-a6faf97c93c7.md))

## Id

194eeebf-865e-4afd-bcc5-f96ab57019ca

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-07-17T04:10:23.567529Z

## Updated at

2026-07-17T04:28:23.504903Z

## Published at

2026-07-17T07:35:04.506154Z

## Doi

https://doi.org/10.48505/nims.6413

## First published url

https://doi.org/10.1080/14686996.2026.2698227

## Date published

2026-07-16

## Recorded date published



## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: 'A data-driven elucidation of the challenges in designing stable quinone
    derivatives for aqueous organic redox flow batteries: correlations between thermodynamics
    of chemical degradation and energy capacity metrics'
  title_type: original
  lang: en

## Description

- description: Aqueous organic redox flow batteries (AORFBs) offer significant potential
    for grid-scale storage of renewable energy. However, their commercial viability
    is often limited by the chemical instability of the organic electrolytes. Quantifying
    and assessing the effects of the various degradation mechanisms from a molecular
    design perspective is very challenging both experimentally and computationally.
    Here, we propose the use of simple thermodynamic descriptors for seven degradation
    mechanisms for a diverse virtual library of ca. 2000 monofunctionalized quinones
    built from seven core structures. In the process, we developed a cheminformatics-based
    workflow that can reliably and automatically generate reactants and mechanism-specific
    degradation products. Using DFT-calculated reaction Gibbs free energies as thermodynamic
    descriptors and a calibrated model for redox-potential prediction, we systematically
    analyse seven degradation mechanisms across this library. We find clear relationships
    between redox potential and degradation thermodynamics for six of the seven mechanisms,
    with opposite trend directions for oxidized and reduced forms, revealing stability
    – potential trade-offs that constrain molecular design. The analysis further shows
    how functional groups modulate degradation thermodynamics, helps rationalize the
    relative stability of anthraquinone-based outliers. Finally, redox active molecules
    from recent experimental studies are evaluated within the proposed thermodynamics-based
    framework, and we comment on the implications of electrochemical reversibility
    of some critical degradation mechanisms. Overall, this work provides a physically
    motivated framework for the multi-objective screening of quinone-based AORFB electrolytes
    and helps clarify the design criteria needed to identify favourable molecular
    outliers.
  description_type: abstract
  lang: en

## Creator

- name: Ning Lu
  role: author
  organization: RWTH Aachen University
  department: a MODES, the Integrated Fuel & Chemical Science Centre
- name: Shiyao Ju
  role: author
- name: Daniel Willimetz
  role: author
- name: Shengming Tang
  role: author
- name: Abhishek Khetan
  role: author

## Contact agent



## Publisher

organization: Taylor & Francis

## Managing organization



## Keyword

- subject: Aqueous organic redox flow batteries
  schema: not_defined
- subject: quinone stability
  schema: not_defined
- subject: degradation
  schema: not_defined
- subject: molecular design
  schema: not_defined
- subject: high-throughput screening
  schema: not_defined
- subject: durability
  schema: not_defined
- subject: grid-scale energy storage
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by-nc/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Science and Technology of Advanced Materials
  issn: '14686996'
  volume: '27'
  article_number: '2698227 '

## Conference



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## Specimen



## Chemical composition



## Structure for specimen



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  filename: A data-driven elucidation of the challenges in designing stable quinone
    derivatives for aqueous organic redox flow batteries  correlations between the.pdf
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  filename: STAM-2026-0109_data.zip
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  size: 134386
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## Thumbnail

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filename: SI_revised_highlighted_new.pdf