Geminal Dicationic Ionic Liquids (GDILs) and Their Adsorption on Graphene Nanoflakes
Mehdi Shakourian-Fard,
Hamid Reza Ghenaatian,
Ganesh Kamath
Abstract:In this work, the configuration and stability of 15 geminal dicationic ionic liquids (GDILs) and their adsorption mechanism on the graphene nanoflake (GNF) are investigated using the density functional theory (DFT) method. We find that the interactions of dications ([DAm] + , [DIm] + , [DImDm] + , [DPy] + , and [DPyrr] + )) are stabilized near the anions ([BF 4 ] − , [PF 6 ] − , and [Tf 2 N] − ) in the most stable configurations of GDILs through electrostatic interactions, van der Waals (vdW) interactions, and… Show more
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