Adsorption characteristic analysis of PAHs on activated carbon with different functional groups by molecular simulation

As widespread organic pollutants in the environment, polycyclic aromatic hydrocarbons (PAHs) greatly threaten human health. The adsorption technology has become one of the main methods to deal with PAHs because of its low cost, simple design, and no secondary pollution. Among them, solid media have strong adsorption capacities for PAHs and are widely used. In this work, activated carbon was chosen as the solid adsorbent. The adsorption behavior of three PAHs (naphthalene, anthracene, and phenanthrene) on activated carbon was investigated at the molecular level by Grand Canonical Monte Carlo (GCMC) method. The effects of different functional groups (amino, carboxyl, hydroxyl, carbonyl, and hydrogen groups) and temperature effect on the adsorption isotherms and heat of adsorption of PAHs on activated carbon were calculated. The results showed that the carbonyl functional group increased the adsorption of PAH molecules by the most considerable amount among all the functional groups. Acid functional groups were more favorable to the adsorption of PAHs than alkali functional groups. The adsorption capacity and heat of adsorption of PAHs decreased when the temperature increased. The adsorption performance of bicyclic aromatic hydrocarbons was more influenced by temperature than that of tricyclic aromatic hydrocarbons.