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Theoretical Study of EMIM+ Adsorption on Silver Electrode Surfaces

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† SUNCAT Center for Catalysis and Interface Science, SLAC National Accelerator Laboratory, 2675 Sand Hill Road, Menlo Park, California 94025, United States
‡ Central Research Institute, Mitsubishi Materials Corporation, 1002-14 Mukohyama, Naka-shi, Ibaraki 311-0102, Japan
§ SUNCAT Center for Catalysis and Interface Science, Department of Chemical Engineering, Stanford University, 443 Via Ortega, Stanford, California 94305, United States
*E-mail: [email protected]
Cite this: J. Phys. Chem. C 2015, 119, 34, 20023–20029
Publication Date (Web):August 5, 2015
https://doi.org/10.1021/acs.jpcc.5b07268
Copyright © 2015 American Chemical Society
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    Abstract

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    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.

    With the exception of the solvation energy of the EMIM radical in eq 5, which was determined using the implicit solvation model of GAMESS-US, as detailed below.

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