As the largest consumer of coal energy, coal-fired power plants emit large amounts of PbCl2 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 PbCl2 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 PbCl2 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 PbCl2 on unburned carbon, the adsorption mechanism of PbCl2 on defective unburned carbon surfaces was analyzed by using the density flooding theory to investigate the adsorption process of PbCl2 on different unburned carbon models. This will provide theoretical guidance for the design and development of adsorbents for the removal of PbCl2 from coal-fired power plants.
Keywords: Quantum chemistry; adsorption; lead; unburned carbon.