DFT calculation, a practical tool to predict the electrochemical behaviour of organic electrolytes in aqueous redox flow batteries
Entity
UAM. Departamento de Química OrgánicaPublisher
ElsevierDate
2023-02-25Citation
10.1016/j.jpowsour.2023.232817
Journal of Power Sources 564 (2023): 232817
ISSN
0378-7753 (print); 1873-2755 (online)DOI
10.1016/j.jpowsour.2023.232817Funded by
This work has been funded by the European Union under the HIGREEW project, Affordable High-performance Green Redox Flow batteries (Grant agreement no. 875613). H2020: LC-BAT-4-2019. A.C. Lopes acknowledges the Ramon y Cajal (RYC2021-032277-I) research fellowship, the financial support from Ministerio de Ciencia e Innovacion ´ / AEI /10.13039/501100011033 and from European Union NextGenerationEU/PRTR. We also thank the CCC-UAM (Graforr project) for allocation of computer timeProject
info:eu-repo/grantAgreement/EC/H2020/875613/EU//HIGREEWEditor's Version
https://doi.org/10.1016/j.jpowsour.2023.232817Subjects
ADCH charge Analysis; Aqueous organic redox flow batteries; Bipyridine negolytes; DFT calculations; NBO delocalization; QuímicaRights
© 2023 The AuthorsAbstract
Herein, a computational predictive tool for redox flow batteries based on NBO and ADCH charge distribution
studies is presented and supported by experimental evidence. Using highly water soluble (>2 M) non-planar 2,2′
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bipyridinium salts as a case of study, this work presents a DFT protocol that successfully predicts the stability and
forecasts their potential application as active materials for Aqueous Organic Redox Flow Batteries (AORFB). An
initial theoretical-experimental characterization of selected bipyridines served to determine the effect of the ring
size, geometry, and electron density on the physico-chemical properties of the materials. Nonetheless, the NBO
and ADCH charge analyses were essential tools to understand the stability of the reduced species in terms of
electronic delocalization and the importance of the molecular design on the stability of electrolyte for AORFB.
Based on these results, the cell performance of seven-membered 2,2′
-bypiridinium salt, (2), and m-Me substituted homologous, (4), were compared. The significantly lower capacity decay rendered by compound 4 based electrolyte, (0.35%/cycle) compared with compound 2 based electrolyte, (0.71%/cycle) was in good agreement with the predicted stability. The aim of this work is to highlight the powerful synergy between DFT calculations and organic chemistry in predicting the behaviour of different negolytes
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Google Scholar:Asenjo Pascual, Juan
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Salmeron Sanchez, Ivan
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Mauleón Pérez, Pablo
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Agirre, Maddalen
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Lopes, Ana Catarina
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Zugazua, Oihane
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Sánchez Díez, Eduardo
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Avilés Moreno, Juan Ramón
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Ocón Esteban, Pilar
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