Influence of activated carbon porosity and surface oxygen functionalities’ presence on adsorption of acetonitrile as a simple polar volatile organic compound

Based on series of porous carbon models, systematic Monte Carlo studies on the adsorption of acetonitrile (as a simple representative of polar volatile organic compounds) were performed. The influence of porosity and chemical composition of the carbon surface on CH3CN adsorption was studied and it was shown that both the factors influenced the adsorption mechanism. A decrease in the pore size and the introduction of oxygen surface groups led to a rise in adsorption energy and to an increase in the filling of accessible volume in the low-pressure part of the isotherm. However, from a practical point of view, it is easier to increase the adsorption by introducing polar groups on the carbon surface than by modifying the porosity.