Computational Study of Electrochemical Windows of Room-Temperature Ionic Liquids

Yong-Hui Tian, T-1; George S. Goff, Wolfgang H. Runde, C-IIAC; Enrique R. Batista, T-1 Room-temperature ionic liquids (RTIL) are regarded as green solvents due to their low volatility, low flammability, and thermal stability. RTILs exhibit wide electrochemical windows, and they show potential as media for a variety of electroplating processes. Therefore, understanding the factors dominating the electrochemical stability of RTILs is crucial for improving the efficiency of separation processes. In this study, we computationally investigated the electrochemical properties of a series of imidazoliumbased RTILs. The general trend of electrochemical windows of the RTILs studied is well reproduced, showing that it increases in the order of imidazolium < ammonium < pyrrolidinium < phosphonium giving confidence to the methodology presented to use it in screening studies of ionic liquids [1].