N-Alkylated Pyridoxal Derivatives as Negative Electrolyte Materials for Aqueous Organic Flow Batteries: Computational Screening
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2023-08-04
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en
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Chemistry - A European Journal, articlenumber e202300996
Abstract
N-functionalized pyridinium frameworks derived from the three major vitamers of vitamin B6, pyridoxal, pyridoxamine and pyridoxine, have been screened computationally for consideration as negative electrode materials in aqueous organic flow batteries. A molecular database including the structure and the one-electron standard reduction potential of related pyridinium derivatives has been generated using a computational protocol that combines semiempirical and DFT quantum chemical methods. The predicted reduction potentials span a broad range for the investigated pyridinium frameworks, but pyridoxal derivatives, particularly those involving electron withdrawing substituents, have potentials compatible with the electrochemical stability window of aqueous electrolytes. The stability of radicals formed upon one-electron reduction has been analyzed by a new computational tool proposed recently for large-scale computational screening.Description
| openaire: EC/H2020/875565/EU//CompBat Funding Information: This project has received funding from the European Union's Horizon2020 research and innovation programme under grant agreement No 875565. Support from the Academy of Finland (projects 322899 and 348328) is also acknowledged. Publisher Copyright: © 2023 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH.
Keywords
aqueous redox flow batteries, computational screening, DFT calculations, radical stability, redox potential
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Hamza , A , Németh , F B , Madarász , Á , Nechaev , A , Pihko , P M , Peljo , P & Pápai , I 2023 , ' N-Alkylated Pyridoxal Derivatives as Negative Electrolyte Materials for Aqueous Organic Flow Batteries: Computational Screening ' , Chemistry: A European Journal , vol. 29 , no. 44 , e202300996 . https://doi.org/10.1002/chem.202300996
