State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070, China; Key Laboratory of Highway Construction and Maintenance Technology in Loess Region of Ministry of Transport, Shanxi Transportation Technology Research & Development Co., Ltd, Taiyuan 030032, China.
College of Life Science, Nanjing Agricultural University, Nanjing 210095, China.
J Hazard Mater. 2022 Mar 5;425:128003. doi: 10.1016/j.jhazmat.2021.128003. Epub 2021 Dec 6.
The polycyclic aromatic hydrocarbons (PAHs) have been attracted increasing attentions due to their carcinogenicity 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 (CH) 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 -CH 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 mechanism 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.
多环芳烃（PAHs）因其致癌性和致畸性而引起了越来越多的关注。吸附被广泛认为是去除 PAHs 的最有潜力的技术之一。在这项研究中，我们制备了两种源于废木材的富氧生物炭，以研究其对 PAHs 的吸附性能，并使用分子模拟构建了 16 种优先 PAHs、23 种硝化 PAHs 和 9 种含氧 PAHs 的吸附模型。富氧生物炭的表面吸附性能显著取决于热解条件。主要结果表明，萘（CH）分子首先发生吸附，富氧生物炭的最佳吸附位置强烈附着在羧基和羟基等官能团上。此外，苯环、-COOH 和 -CH 是生物炭吸附 PAHs 的主要吸附官能团。富氧生物炭对 PAHs 的去除具有靶向吸附效果，特别是对对称 PAHs，最终提出了靶向吸附机制。该研究有助于指导从污染水中去除 PAHs，并减轻生物质废物管理不善造成的环境污染。
