Designing strategies to tune reduction potential of organic molecules for sustainable high capacity battery application

Rafael B. Araujo*, Amitava Banerjee, Puspamitra Panigrahi, Li Yang, Maria Strømme, Martin Sjödin, C. Moyses Araujo, Rajeev Ahuja

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

51 Citations (Scopus)


Organic compounds evolve as a promising alternative to currently used inorganic materials in rechargeable batteries due to their low-cost, environmental friendliness and flexibility. One of the strategies to reach acceptable energy densities and to deal with the high solubility of known organic compounds is to combine small redox active molecules, acting as capacity carrying centres, with conducting polymers. Following this strategy, it is important to achieve redox matching between the chosen molecule and the polymer backbone. Here, a synergetic approach combining theory and experiment has been employed to investigate this strategy. The framework of the density functional theory connected with the reaction field method has been applied to predict the formal potential of 137 molecules and identify promising candidates for the referent application. The effects of including different ring types, e.g. fused rings or bonded rings, heteroatoms, and π bonds, as well as carboxyl groups on the formal potential, have been rationalized. Finally, we have identified a number of molecules with acceptable theoretical capacities that show redox matching with thiophene-based conducting polymers which, hence, are suggested as pendent groups for the development of conducting redox polymer based electrode materials.

Original languageEnglish
Pages (from-to)4430-4454
Number of pages25
JournalJournal of Materials Chemistry A
Issue number9
Publication statusPublished - 2017
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Renewable Energy, Sustainability and the Environment
  • Materials Science(all)


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