Sorption of naphthalene, lindane, and atrazine on 10 kinds of carbonaceous materials which included four kinds of graphene, three kinds of graphite, two kinds of carbon nanotubes and one kind of mesoporous carbon was investigated. The approximate sorption site energy distributions were calculated based on Dubinin-Ashtakhov (DA) model. The average sorption site energy and standard deviation of the site energy distribution were deduced and applied to analyze the interaction between sorbents and sorbates, and the sorption site heterogeneity. The introduction of oxygen-containing functional groups to the sorbents caused a decrease in their average sorption energy for the studied compounds. However, relative to the decrease in average site energy, the reduction in number of sorption sites as indicated by surface area more strongly reduced their sorption capacity to the tested carbonaceous materials based on the result of the linear regression analysis. Sorption site heterogeneity of the sorbents decreased as their oxygen contents increased, which is attributed to the better dispersion of the oxygen-containing materials as indicated by their TEM images. The method proposed in this study to quantify the average sorption site energy and heterogeneity is helpful for a better understanding of the sorption mechanisms of organic pollutants to carbonaceous materials.