Investigating the Effect of the Presence and Arrangement of Functional Groups at the Carbon Sorbent Surface on Adsorption of Nitrogen-Containing Compounds

Investigation of the physical chemistry of adsorption by carbon sorbents is a very important task from both theoretical and practical points of view. The thermodynamics of adsorption is affected by defects on the sorbent surface, including oxygen-containing functional groups. In this work, adsorption of a series of aromatic and aliphatic amines and nitriles by the surface of graphitized thermal carbon black is simulated using the Monte Carlo method. The results of calculations are compared to the experimental data. The cases of isolated and paired arrangement of functional groups are considered, and regularities of interaction between different classes of nitrogen-containing compounds and such defects are revealed. On the basis of comparison with the experimental data, assumptions about the presence and distribution of hydroxyls on the surface of graphitized thermal carbon black are made.