Ionic liquid-electrode interface: classification of ions, saturation of layers, and structure-determined potentials

Abstract

Progress in electrochemical applications of ionic liquids builds on an understanding of electrical double-layer. This computational study focuses on structure-determined quantities -- maximum packing density, potentials and capacitances -- evaluated using a one-electrode electrical double-layer model. Interfaces of 40 studied ions are grouped into four distinct classes according to their characteristic packing at the model surface. The simulations suggest that the exact screening by a monolayer of counter-ions (preceding the crowding of ions) is unlikely for common ions within the electrochemical stability window of corresponding ionic liquids. This work discusses how the assessed structure-determined quantities can guide the experimental tuning of (electro/mechano)chemical properties and characterising the structure of ionic liquid-electrode interfaces.

32 pages, 10 figures

References in corpus (6)

• Molecular Simulation of Electrode-Solution Interfaces
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• The Role of Energy Scales for the Structure of Ionic Liquids at Electrified Interfaces -- A Theory-Based Approach
• Potential of monolayer charge