Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
Publication date: 16th December 2024
Enhancing the solubility of redox-active organic molecules (ROM) in electrolyte solutions is crucial to increase the energy density of redox flow batteries and avoid unwanted precipitation. This work discusses how the thermophysical properties and interactions control ROMs’ solubility, and describes thermodynamic strategies to increase their solubility in electrolyte solutions. In particular, it shows how introduction of molecular asymmetry and rearrangement of functional groups can decrease the melting temperature and enthalpy, therefore, increasing ROMs’ solubility. Furthermore, the ROMs’ structural optimization, and addition of co-solvent or additives can improve the solute-solvent interactions, therefore reducing the activity coefficients, and increasing the ROMs’ solubility. Employing tools like COSMO-RS for activity coefficient estimation, this study provides a deeper thermodynamic understanding to guide strategies for solubility enhancement of redox active species in electrolyte solutions, crucial for the design of these species for enhancing the battery performance.
TOC Graphic shows one example of asymmetric alkylation strategy applied on quaternary ammonium salts [1], that could can be used to increase ROMs’ solubilities. By reducing their melting properties (using Carnelley’s rule) without significantly affecting the activity coefficient, this strategy allows a solubility increase to most ROMs on any solvent.
This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020 & LA/P/0006/2020, financed by national funds through the FCT/MCTES (PIDDAC). This work has received funding from the European Innovation Council (EIC) under grant agreement 101046742. The EIC receives support from the European Union’s Horizon Europe research and innovation programme.
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