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Theoretical Exploration of 2,2’-Bipyridines as Electro-Active Compounds in Flow Batteries

preprint
revised on 24.04.2019 and posted on 24.04.2019 by Mariano Sánchez-Castellanos, Martha M. Flores-Leonar, Zaahel Mata-Pinzón, Humberto G. Laguna, Karl García-Ruiz, Sergio S. Rozenel, Víctor M. Ugalde-Saldívar, Rafael Moreno-Esparza, Joep J. H. Pijpers, Carlos Amador-Bedolla
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 first protonation 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 first protonation 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 physico-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 application as negative redox-active material inorganic flow batteries.

Funding

CONACyT-SENER-Fondo de Sustentabilidad Energética project 292862

LANCAD-UNAM-DGTIC-022

History

Email Address of Submitting Author

carlos.amador@unam.mx

Institution

Universidad Nacional Autónoma de México, UNAM

Country

Mexico

ORCID For Submitting Author

0000-0001-9590-2645

Declaration of Conflict of Interest

There are no conflicts to declare.

Version Notes

Version 1.1

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