Theoretical Study of EMIM⁺ Adsorption on Silver Electrode Surfaces

Imidazolium ionic liquid additives improve the activity and selectivity for electrochemical CO₂ reduction reaction on a variety of catalyst materials. To date, there is no consensus about the mechanism by which it does so. As a first step, we determined the Pourbaix diagram for EMIM⁺ at the Ag(111)|water interface using density functional theory calculations. The obtained surface Pourbaix diagram shows that adsorbed EMIM⁺ densely covers the entire silver surface under experimental conditions; we suggest this has important implications for CO₂ reduction. (Graph Presented).