Interaction of ionic liquids with defective hexagonal boron-nitride nanoflakes

We compare and contrast the physisorption behavior of imidazolium and butyltrimethylammonium based ionic liquids (ILs) on mono-vacant nitrogen and boron defective hexagonal boron nitride nanoflakes (h-BNNF) using M06-2X/cc-pVDZ level of theory. The presence of defects on the nanoflakes results in an increase in IL binding energy by ~1-27 kcal/mol partly due to the lowering of the energy band in the defective nanoflakes.

Keywords:

Mono-vacant defects , Hexagonal boron nitride , Boron vacancy , Nitrogen vacancy , Non-covalent interaction , Ionic liquid