Predicting solute adsorption on activated carbon: Phenol

Activated carbon (AC), the most widely used adsorbent in water and in wastewater treatment, comprises a high surface area of very small, convoluted and interconnected pores. Despite the wide use of AC, there is little fundamental atomic-level understanding of its adsorption capacity and selectivity as well as its pore structure. The purpose of this work is to suggest the methodology for calculation of equilibrium adsorption capacity of common water organic pollutants and use it for phenol as a model. The effects of various functional groups, pore size, and coverage on thermodynamics of phenol adsorption from the gas phase and from water media are calculated using molecular mechanics (MM) and density functional theory (DFT) approaches.