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The adsorption of ionic liquids (ILs) on the hexagonal boron-nitride (h-BN) surface was studied at the M06-2X/cc-pVDZ level of theory. Three types of ionic liquids based on 1-butyl-3-methylimidazolium [Bmim]⁺, 1-butylpyridinium [Bpy]⁺, and butyltrimethylammonium [Btma]⁺ cations, paired with tetrafluoroborate [BF₄]⁻, hexafluorophosphate [PF₆]⁻, and bis(trifluoromethylsilfonyl)imide [Tf₂N]⁻ anions were chosen as the adsorbates to better understand the trends in adsorption behavior of ILs on the h-BN surface. We have identified the various stable configurations of the h-BN-ionic liquid (h-BN···IL) complexes based on their binding energies and investigated the effect of charge transfer behavior and noncovalent interactions on the adsorption of ILs. ChelpG analysis indicated that, upon adsorption of ionic liquids on the h-BN surface, the overall charge on the cation, anion, and h-BN surface changes and the transfer …