Mechanistic investigation of the influence of defects on armchair unburned carbon for PbCl(2) adsorption

As the largest consumer of coal energy, coal-fired power plants emit large amounts of PbCl(2) each year, which is of wide concern due to its high toxicity, global migration, and accumulation. Unburned carbon is considered a promising adsorbent for effective PbCl(2) removal. However, there is a problem that the current unburned carbon model cannot show the structure of carbon defects on the actual unburned carbon surface. Therefore, it is important to construct defective unburned carbon models with practical significance. In addition, the adsorption mechanism of PbCl(2) by an unburned model is not studied deeply enough and the reaction mechanism is not clear yet. This has seriously affected the development of effective adsorbents. To reveal the adsorption mechanism of PbCl(2) on unburned carbon, the adsorption mechanism of PbCl(2) on defective unburned carbon surfaces was analyzed by using the density flooding theory to investigate the adsorption process of PbCl(2) on different unburned carbon models. This will provide theoretical guidance for the design and development of adsorbents for the removal of PbCl(2) from coal-fired power plants.