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Biredox ionic liquids are a new class of functionalized electrolytes that mayplay an important role in future capacitive energy storage devices. By allowingadditional storage of electrons inside the liquids, they can improve deviceperformance significantly. However current devices employ nanoporous carbons inwhich the diffusion of the liquid and the adsorption of the ions could beaffected by the occurrence of electron-transfer reactions. It is thereforenecessary to understand better the thermodynamics and the kinetics of suchreactions in biredox ionic liquids. Here we perform ab initio moleculardynamics simulations of both the oxidized and reduced species of severalredox-active ionic molecules (used in biredox ionic liquids) dissolved inacetonitrile solvent and compare them with the bare redox molecules. We showthat in all the cases, it is necessary to introduce a two Gaussian state modelto calculate the reaction free energies accurately. These reaction freeenergies are only slightly affected by the presence of the IL group on themolecule. We characterize the structure of the solvation shell around the redoxactive part of the molecules and show that in the case of TEMPO-based moleculesstrong reorientation effects occur during the oxidation reaction.

A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile