Adsorption mechanism of PbCl₂ on defect Zigzag unburned carbon

PbCl₂ emitted from coal-fired power plants is of great concern due to its extreme toxicity and global migration and accumulation. Unburned carbon is considered as a promising adsorbent for effective PbCl₂ removal. However, existing models of unburned carbon do not reflect the structure of carbon defects on the surface of actual unburned carbon. Therefore, it is of great practical importance to develop a defective unburned carbon model. In addition, the carbon model is not deep enough for the adsorption of PbCl₂, and the reaction mechanism is not clear. This greatly hinders the development of efficient adsorbents. In order to reveal the adsorption mechanism of PbCl₂ on the surface of defective unburned carbon, the adsorption process of PbCl₂ on different defective unburned carbon surfaces was systematically investigated by using density functional theory (DFT). The results show that the defective adsorption sites are the best sites for PbCl₂ adsorption.