Experimental and theoretical studies on the adsorption characteristics of Si/Al-based adsorbents for lead and cadmium in incineration flue gas.

Si/Al-based adsorbents are effective adsorbents for capturing heavy metals in incineration flue gases at high temperatures in the furnace. In this work, the adsorption characteristics and adsorption mechanisms of Si/Al-based adsorbents for lead and cadmium vapors were studied using a combination of experimental and density functional theory (DFT) calculations. The trapping performance of a series of Si/Al-based adsorbents for Pb and Cd vapors was investigated using a self-designed gas-solid two-phase rapid adsorption experimental system. The results showed that kaolinite and montmorillonite exhibited better heavy metal adsorption capacity than SiO and AlO, and were significantly stronger for Pb than for Cd. Chemisorption dominated the capture of Pb/Cd by Si/Al-based adsorbents at high temperatures. The results of DFT calculations indicated that the chemisorption mechanisms dominated the adsorption of Pb and Cd species on the metakaolinite (001) surface, and the adsorption energy of Pb species on the metakaolinite surface was greater than that of Cd species. The exposed O atoms and unsaturated Al atoms of metakaolinite (001) surface were effective adsorption active sites for heavy metals and their chlorides. In the adsorption reaction, the binding of Pb/Cd atoms and surface exposed O sites, as well as the strong interaction between Cl and unsaturated Al atoms, were responsible for the capture of Pb and Cd chlorides by metakaolinite.