LAUSR

Abstract 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 results show that the adsorption of phenol on zeolites is a function of diameter of largest included sphere and largest free sphere dimensions at high loading (FAU > BEA > MFI > MOR). At low pressure, the phenol adsorption is a function of Framework Density, FDSi, as: MFI > MOR ∼ BEA > FAU due to dominant adsorbate–wall attractions compared to other interactions. The preferential siting of zeolite is suggested by both GCMC simulation and quantum mechanics approaches. Hydrogen bonding and dispersion can improve the formation of clusters of organic compounds in the intersection and middle channel of zeolite. In distribution function versus energy curve, FAU shows a clear peak at about −20 kcal mol−1 since it possesses supercages with one tetrahedral center. Our results show that both the difference between structures of the zeolites and the interactions can be taken into account to determine the adsorption capacity.