Computational screening of organic molecules as redox active species in redox flow batteries

Yeni Moon, Young Kyu Han

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

In general, redox active species with a wide redox window and high solubility are necessary to increase the energy density of redox flow batteries. We employed the following three screening factors aimed at identifying such new redox active materials: oxidation potential, reduction potential, and solvation energy. Of the 106 organic molecule candidates, we managed to obtain five molecules that satisfy the screening criteria, namely, trifluoromethoxy-trifluoromethoxybenzylbenzene, bromo-methoxybenzonitrile, dimethoxy-octafluorobiphenyl, chloro-methoxypyridine, and dimethoxyphenyl-ethanone. The characteristics of each molecule are then examined, which enable us to suggest two promising redox active materials for redox flow batteries: fluoro-methoxybenzonitrile and dimethoxy-octafluorobiphenyl.

Original languageEnglish
Pages (from-to)939-943
Number of pages5
JournalCurrent Applied Physics
Volume16
Issue number9
DOIs
StatePublished - 2016

Keywords

  • Computational screening
  • First-principles calculation
  • Organic molecule
  • Redox active material
  • Redox flow battery
  • Solvent effect

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