Density functional theory study of hydrophobic zeolites for the removal of triclosan from aqueous solution
d density functional theory (DFT). While pore size was found to affect the interaction strength, the rather flexible TCS molecule can adjust to different pore shapes, resulting in very similar adsorption [...] could constitute suitable adsorbent materials for such applications. In order to gauge the impact of pore size, topology, and framework composition, the adsorption of TCS in six different all-silica zeolites [...] delivering atomic-level insights into TCS adsorption, the calculations indicate that a fine-tuning of pore size with a concurrent maximization of hydrophobicity should constitute a promising strategy to develop