A1 Refereed original research article in a scientific journal
Computational Evaluation of Redox Potentials of Metal Complexes for Aqueous Flow Batteries
Authors: Mehranfar, Aliyeh; Hannonen, Jenna; Tuna, Ali; Jafarishiadeh, Maryam; Kiesilä, Anniina; Pihko, Petri; Peljo, Pekka; Laasonen, Kari
Publisher: Wiley
Publication year: 2025
Journal: ChemPhysChem
Journal name in source: ChemPhysChem
Article number: e202500046
ISSN: 1439-4235
eISSN: 1439-7641
DOI: https://doi.org/10.1002/cphc.202500046
Web address : https://doi.org/10.1002/cphc.202500046
Self-archived copy’s web address: https://research.utu.fi/converis/portal/detail/Publication/491389478
Flow batteries are a promising option for large-scale stationary energy storage, but better redox active materials are required. Computational Density Functional Theory (DFT) approach to materials screening can identify the most promising avenues and accelerate the development of the technology. In this work, we focus on metal complexes with functionalized organic ligands. The right redox potential, good chemical stability, and high solubility are the main characters in designing a high-performance aqueous electrolyte. Here, Fe, Ti, Mn, and Ni are studied as central metals of the complexes with two ligand classes containing N- and O- groups. The accuracy of the DFT redox potentials is compared to experiments whenever available. In addition, some cyclic voltammetry measurements were performed for Fe-bipyridine, phenanthroline and terpyridine complexes. We have evaluated the computational redox potentials for ca.180 different metal-ligand combinations. Overall, this work presents a new insight into the design of new electrolytes for aqueous flow batteries.
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Funding information in the publication:
We gratefully acknowledge the financial support from Technology Industries of Finland Centennial Foundation and Jane and Aatos Erkko Foundation through the Future Makers program for the project Digipower. This project has received funding from the European Union – NextGenerationEU instrument and is funded by Research Council Finland under grant number 348326 (P.P.). P.P. gratefully acknowledges the Academy Research Fellow funding (grant no. 315739, 343791, 320071, and 343794) from Research Council Finland, and European Research Council through a Starting grant (agreement no. 950038). Materials Analysis and Research Infrastructure (MARI) of the University of Turku was utilized in this work.
