Phenol removal from wastewater is crucial due to its high toxicity at low concentrations. In this study, the effectiveness of BEA zeolites (All-Si-BEA, H-BEA, Ca-BEA, and Na-BEA) for phenol removal was investigated using GCMC and MD simulations. The surface area and pore volume of the BEA structures were analyzed. The results showed that All-Si-BEA and H-BEA zeolites had slightly larger pore volumes (less than 2 %) compared to cationic BEA zeolites, indicating minimal impact of cations on pore volume. Efficient phenol adsorption was observed on all zeolite structures, even at low concentrations. All-Si-BEA and H-BEA exhibited high selectivity (105-106) and phenol adsorption capacity (1.86 mmol/g) at low phenol concentrations. Water adsorption was lower on All-Si-BEA and H-BEA, while cationic zeolites had higher water adsorption. The simulations showed that water molecules gather around mobile cations in the pores, causing variation in water adsorption in All-Si-BEA, H-BEA compared to cationic BEAs. The energy examination confirmed this observation. The diffusion coefficients of phenol in BEA (All-Si-BEA, H-BEA, Na-BEA, and Ca-BEA) were 5.34 × 10−5, 3.49 × 10−5, 5.32 × 10−6, and 1.02 × 10−6 (cm2/s), respectively, indicating higher mobility in All-Si-BEA and H-BEA compared to cationic BEA zeolites. Increasing the number of water molecules in the zeolite structures resulted in a decrease in the diffusion coefficient of phenol due to the hindrance caused by water molecules. Overall, All-Si-BEA and H-BEA showed higher potential for phenol separation from water compared to cationic BEA zeolites.
