Electrochemical Double Layer Structure at the Graphene/BMIMPF6 Interface: A Molecular Dynamics Study

E Paek and GS Hwang, NANOSTRUCTURED MATERIALS FOR ENERGY STORAGE AND CONVERSION, 35, 217-226 (2011).

DOI: 10.1149/1.3654220

We present the structure of BMIMPF6 near the interface with graphene based on classical molecular dynamics simulations. We find that the ionic liquid forms a solid-like 3-ion-thick layer when the graphene surface is uncharged, while charging of the graphene electrode leads to the formation of thicker alternatively charged layers. Cationic BMIM lies flat near the uncharged or negatively charged graphene, and the orientation of the alkyl tail tends to depend on the degree of electrode charging.

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