Hou XJ1, Li H1, He P1, Li S1, Liu Q2.
J Phys Chem A. 2015 Nov 12;119(45):11199-207. doi: 10.1021/acs.jpca.5b09475. Epub 2015 Oct 29.The present work reports the adsorption mechanisms of aniline and toluene in dry and hydrated montmorillonite (MMT-Na and MMT-Na-W) and tetramethylammonium-cation-modified MMT (MMT-TMA) as determined through density functional theory. These theoretical investigations explicitly demonstrate that cation-π interactions between Na(+)/TMA(+) cations and aromatics play the key role in adsorption of organ ... Read More