Electrochemical Double Layer Structure at the Graphene/BMIMPF_6 Interface:A Molecular Dynamics Study

摘要

We present the structure of [BMIM][PF_6] 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 [BM1M] 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.