First Principles Calculations of 1methoxymethyl1methylpyrrolidinium and 1ethyl3methylimidazolium Adsorption on Graphene
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Abstract
We focused on the basic adsorption properties of two types of cations, viz., 1methoxymethyl1methylpyrrolidinium (MMMP) and 1ethyl3methylimldazolium (EMI), on graphene, as a first step in investigating the properties of carbon electrodes in an electric double layer capacitor. To clarify the basic adsorption properties, we used first principles calculation based on the density functional theory with the generalized gradient approximation for the exchangecorrelation energy. We investigated the electrical dipole moment formed between the cations and graphene and found that electric dipole moment per cation formed by MMMP is larger than by EMI. In addition, we found that intramolecular bindings of MMMP are stronger than those of EMI. Based on these results, we conclude that MMMP is more suitable as the material for electric double layer capacitor than EMI.<br>
Journal

 Journal of the Vacuum Society of Japan

Journal of the Vacuum Society of Japan 55(4), 198203, 2012
The Vacuum Society of Japan