Abstract
The adsorption of choline benzoate ([CH][BE]) ionic liquid (IL) on the surface of different hexagonal nanosheets has been studied using Density Functional Theory (DFT) methods. For this, the interaction mechanism, binding energies and electronic structure of [CH][BE] ionic liquid on four types of nanosheets, i.e., graphene, silicene, germanene and boron-nitride, were estimated and compared. The adsorption of [CH][BE] ionic liquid on different nanosheets is mainly featured by van der Waals forces, leading to strong benzoate ion-surface π-stacking. Likewise, there is also an important charge transfer from the anion to the sheet. The electronic structure analysis shows that Si- and Ge-based sheets lead to the largest changes in the HOMO and LUMO levels of choline benzoate. This paper provides new insights into the capability of DFT methods to provide useful information about the adsorption of ionic liquids on nanosheets and how ionic liquid features could be tuned through the adsorption on the suitable nanosheet.
Highlights
ionic liquid (IL) are emerging as an attractive alternative to conventional organic solvents due to their special chemical and physical properties: negligible vapor pressures, high thermal and chemical stability, non-flammability or good solvent capacity for a wide range of organic, inorganic, polymeric and organometallic compounds, and the possibility of designing task-specific ionic liquids (ILs) through the suitable combination of cations and anions.[13]
ILs have been considered for applications in different technological fields such as lubrication, solvent extraction, catalytic processes or electrochemical applications.[14]
Structural relaxation was done by conjugate gradients, with convergence criteria that forces acting on all atoms do not exceed 0.03 eV ÅÀ1
Summary
ILs are emerging as an attractive alternative to conventional organic solvents due to their special chemical and physical properties: negligible vapor pressures, high thermal and chemical stability, non-flammability or good solvent capacity for a wide range of organic, inorganic, polymeric and organometallic compounds, and the possibility of designing task-specific ILs through the suitable combination of cations and anions.[13]. Other hexagonal 2D nanosheets such as silicene, germanene and boron-nitride analogues have attracted increasing attention.[1,18] Silicene and germanene are the graphene counterparts based on silicon and germanium, which are elements of group IV. These materials possess a honeycomb structure similar to graphene, and they show the most outstanding properties of graphene such as high carrier mobility, ferromagnetism or zero band gap.[1,18]
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