Adsorption mechanism of polycyclic aromatic hydrocarbons using wood waste-derived biochar

The polycyclic aromatic hydrocarbons (PAHs) have been attracted increasing attentions due to their carcino-genicity and teratogenicity. Adsorption is widely considered one of the most potential technologies for PAHs removal. In this study, we prepared two kinds of oxygen-rich biochar derived from waste wood to investigate the PAHs adsorption performance, and the molecular simulation was used to build the 16 priority PAHs, 23 nitrated PAHs, 9 oxygenated PAHs adsorption model. The surface adsorption performance of oxygen-rich biochar significantly depends on the pyrolysis conditions. The main out-comings demonstrated that the adsorption of naphthalene (C10H8) molecules first occurred, and the optimal adsorption positions of oxygen-rich biochar strongly adhered to functional groups of carboxyl and hydroxyl. Moreover, benzene ring,-COOH, and-CH3 of biochar were the main adsorbed functional groups for PAHs adsorption. The oxygen-rich biochar had the targeted-adsorption effect on PAHs removal especially symmetrical PAHs, and the targeted-adsorption mecha-nism was finally proposed. The research is beneficial to guide the removal of PAHs from polluted water and mitigate the environmental pollution caused by biomass waste mismanagement, simultaneously.