resumo
Improving the solubility of redox-active organic molecules (ROMs) in electrolyte solutions is vital for boosting the energy density of redox flow batteries and avoiding precipitation issues. This study explores six thermodynamic strategies to enhance ROM solubility by lowering melting points or activity coefficients. Minor structural changes-such as tuning alkyl side chains, repositioning functional groups, or altering ROM ligands-introduce molecular asymmetry, consistently increasing solubility and energy density in various electrolyte solutions. Furthermore, tailored co-solvents or salting-in agents strengthen solute-solvent interactions, reducing activity coefficients. COSMO-RS proves effective for qualitatively assessing these modifications. These strategies collectively offer a structured approach to designing molecules and selecting solvent additives, optimizing ROM solubility and elevating battery performance.
palavras-chave
SOLID-LIQUID EQUILIBRIUM; IONIC LIQUIDS; COSMO-RS; ACTIVITY-COEFFICIENTS; MUTUAL SOLUBILITIES; CHAIN-LENGTH; WATER; ELECTROLYTES; SOLVENTS; SALTS
categoria
Energy & Fuels
autores
Alcantara, ML; Abranches, DO; Neves, CMSS; Rubio-Presa, R; Ventosa, E; Coutinho, JAP
nossos autores
Catarina Maia Seco Seiça Neves
Investigador Auxiliar
Dinis O. Abranches
Investigador Auxiliar
Murilo Leite Alcantara
Investigador JúniorGrupos
G4 - Materiais Renováveis e Economia Circular
G6 - Materiais Virtuais e Inteligência Artificial
Projectos
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
MEDIATED BIPHASIC BATTERY (MeBattery)
Collaboratory for Emerging Technologies, CoLab (EMERGING TECHNOLOGIES)
agradecimentos
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) . The authors acknowledge the financial support by the Spanish Government (Agencia Estatal de Investigacion/Ministerio de Ciencia e Innovacion, Grants PID2021-124974OB-C22) as well as the European Union through the MeBattery project. MeBattery has received funding from the European Innovation Council of the European Union under Grant Agreement no. 101046742. CSSN acknowledge FCT for the research contract CEECIND/01975/2017 (DOI 10.54499/CEECIND/0 1975/2017/CP1459/CT0037) under the Scientific Stimulus - Individual Call, respectively.