[O9-13]
우수논문발표상 응모자Solvation Structure Modulation in Aqueous Electrolytes : Stabilizing Pyrazine Radicals and Facilitating Electrochemical Nitrate Reduction
발표자서민영 (고려대학교)
연구책임자김용주 (고려대학교)
Abstract
Highly concentrated aqueous electrolytes enable electrochemical performance beyond the limits imposed by water reactivity through solvation structure modulation. Molecular dynamics simulations reveal that in 7–8 m LiTFSI water-in-salt electrolytes, Li⁺-coordinated water stabilizes protonated pyrazine radical intermediates by suppressing aggregation and degradation, an effect absent in concentrated LiNO₃ or LiCl. In contrast, highly concentrated acidic LiNO₃ (>6 m) forms a “hydronium-in-salt” electrolyte, activating nitrate reduction on Pt while suppressing hydrogen evolution. A mixed solvation structure of Li⁺, NO₃⁻, and H₃O⁺ brings reactants into close proximity, facilitating proton-coupled electron transfer and demonstrating solvation control as a general strategy for regulating aqueous electrochemical reactions.