Preferential Siting of BEA, FAU, MOR, and MFI Zeolite Frameworks for Adsorbed Phenol: A Monte Carlo Study

The adsorption through zeolite is an efficient way of phenol removal from water. The adsorption performance of all-silica zeolites including BEA (Beta), FAU (Faujasite), MFI (silicalite-1), and MOR (Mordenite) to adsorb phenol from phenol/water vapor mixture was predicted and compared through Grand Canonical Monte Carlo (GCMC) simulation. The preferential siting of zeolite is suggested by GCMC simulation. Phenol species display preferred siting in the middle of spacious intersections and bulky channels. The adsorbed water molecules are positioned preferentially around the phenols in the zeolite intersection. Hydrogen bonding and dispersion can improve the formation of clusters of organic compounds in the intersection and middle channel of zeolite. Our calculations may be helpful to elucidate and select a promising adsorbent targeting the phenol removal from water.