Stability of Atrazine–Smectite Intercalates: Density Functional Theory and Experimental Study

Atrazine (A) is one of the most applied herbicides and has a negative impact on environment health. Density functional theory (DFT) experimental methods were used in study immobilization atrazine two smectites, montmorillonite (Mt) beidellite (Bd), as well their organically modified structures. Four systems examined: A-Mt A-Bd, structures by tetramethylphosphonium cation (TMP), A-TMP-Mt A-TMP-Bd. The calculations revealed flat arrangement interlayer space both smectites with higher stability presence TMP increased fixation smectites. calculated vibrational spectra allowed detailed analysis overlapping bands observed FTIR correct assignment. Further, selected unambiguously assigned to served for estimation adsorbed amount atrazine. It was shown that adsorption capacity TMP-modified did not increase comparison unmodified smectite samples.