Predicting Electrochemical Windows of Nitrogen Containing Aromatic Molecules

Various nitrogen containing aromatic base molecules and a descriptive relationship derived to predict their reduction potentials is shown.

Scientific Achievement

A descriptive relationship is derived for computing reduction potentials of quinoxaline derivatives from the orbital energies of the neutral molecules without time-consuming free energy calculations

Significance and Impact

Fast screening of thousands of molecules to identify promising candidate molecules for all organic redox flow batteries that reduces the significant cost in the materials discovery

Research Details

  • Nitrogen containing aromatics are a promising chemical space for their potential role as anolytes in organic redox flow batteries. This quantum chemical study establishes a quantitative framework for filtering the chemical space of promising materials a priori to electrochemical experiments.
  • Using density functional theory, the affect of various functional groups were identified and a relationship was derived to predict reduction potential based on simple energy evaluation.
  • The relationship was validated over a range of aromatic nitrogen containing molecules suggesting that it is a starting point for large high-throughput computations to screen reduction windows of thousands of molecules.

Work performed at Argonne National Laboratory (JCESR managing partner) and the Massachusetts Institute of Technology (JCESR collaborator) by R. S. Assary, F. R. Brushett, L. A Curtiss, Reduction potential predictions of some aromatic nitrogen-containing molecules, RSC Adv., 2014, 4, 57442-57451.

DOI: 10.1039/c4ra08563a

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