Assessing the electrochemical properties of polypyridine and polythiophene for prospective applications in sustainable organic batteries

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

*この研究の対応する著者

研究成果査読

10 被引用数 (Scopus)

抄録

Conducting polymers are being considered promising candidates for sustainable organic batteries mainly due to their fast electron transport properties and high recyclability. In this work, the key properties of polythiophene and polypyridine have been assessed through a combined theoretical and experimental study focusing on such applications. A theoretical protocol has been developed to calculate redox potentials in solution within the framework of the density functional theory and using continuous solvation models. Here, the evolution of the electrochemical properties of solvated oligomers as a function of the length of the chain is analyzed and then the polymer properties are estimated via linear regressions using ordinary least square. The predicted values were verified against our electrochemical experiments. This protocol can now be employed to screen a large database of compounds in order to identify organic electrodes with superior properties.

本文言語English
ページ(範囲)3307-3314
ページ数8
ジャーナルPhysical Chemistry Chemical Physics
19
4
DOI
出版ステータスPublished - 2017
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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