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The interactions between the selected ionic liquids (ILs) and aluminum oxide surfaces are modeled in this report using theoretical methods. A wide range of ILs and their interactions with an aluminum oxide surface are modeled using the PM5 semi-empirical method. The ILs modeled in this study contain imidazolium (C3, 4, 6, 8 or 10mim) or ammonium cations including (C6H13)3NH+, (C8H17)3NH+, C8H17NH3...
Phosphonic acid and ethylphosphonic acid chemisorbed on aluminum oxide surfaces have been investigated using a density-functional based tight-binding method. We have in particular focused on hydroxylated surface models based on corundum α-Al2O3 (0001), bayerite β-Al(OH)3 (001) and boehmite γ-AlOOH (010). On these we have studied monodentate, bidentate and tridentate adsorption of the acids on all...
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