Jump to main content
Jump to site search

Issue 28, 2019
Previous Article Next Article

Theoretical exploration of 2,2′-bipyridines as electro-active compounds in flow batteries

Author affiliations

Abstract

Compounds from the 2,2′-bipyridine molecular family were investigated for use as redox-active materials in organic flow batteries. For 156 2,2′-bipyridine derivatives reported in the academic literature, we calculated the redox potential, the pKa for the second deprotonation reaction, and the solubility in aqueous solutions. Using experimental data on a small subset of derivatives, we were able to calibrate our calculations. We find that functionalization with electron-withdrawing groups leads to an increase of the redox potential and to an increase of the molecular acidity (as expressed in a reduction of the pKa value for the second deprotonation step). Furthermore, calculations of solubility in water indicate that some of the studied derivatives have adequate solubility for flow battery applications. Based on an analysis of the phyisco-chemical properties of the 156 studied compounds, we down-select five molecules with carbonyl- and nitro-based functional groups, whose parameters are especially promising for potential applications as negative redox-active materials in organic flow batteries.

Graphical abstract: Theoretical exploration of 2,2′-bipyridines as electro-active compounds in flow batteries

Back to tab navigation

Supplementary files

Publication details

The article was received on 04 Jun 2019, accepted on 01 Jul 2019 and first published on 01 Jul 2019


Article type: Paper
DOI: 10.1039/C9CP03176F
Phys. Chem. Chem. Phys., 2019,21, 15823-15832

  •   Request permissions

    Theoretical exploration of 2,2′-bipyridines as electro-active compounds in flow batteries

    M. Sánchez-Castellanos, M. M. Flores-Leonar, Z. Mata-Pinzón, H. G. Laguna, K. M. García-Ruiz, S. S. Rozenel, V. M. Ugalde-Saldívar, R. Moreno-Esparza, J. J. H. Pijpers and C. Amador-Bedolla, Phys. Chem. Chem. Phys., 2019, 21, 15823
    DOI: 10.1039/C9CP03176F

Search articles by author

Spotlight

Advertisements