On the Nature of Hydrophobic Organic Compound Adsorption to Smectite Minerals Using the Example of Hexachlorobenzene-Montmorillonite Interactions

The fate of chemical pollutants in the environment is determined by various factors including type and strength their interactions with reactive surfaces soils sediments. In present work hexachlorobenzene (HCB) surface a common clay mineral belonging to smectite group montmorillonite (MNT) studied means density functional theory method. MNT net charge, induced isomorphic substitutions, systematically varied compensated Ca2+ cations. Based on calculated electron densities, conclusions are drawn revealing nature mutual interactions, related stability such complexes as well possible molecular arrangements. It becomes apparent that dominant contribution HCB-MNT arises from cation-π between HCB molecule nearest compensating cation thus besides charge size cations expected play crucial role understanding adsorption MNT. This systematic study aims contribute better mechanistic hydrophobic organic compounds surfaces.