Interaction mechanism between cadmium species and Fe/Mn-doped carbon materials in municipal solid waste incineration flue gas: A density functional theory study

The interaction mechanism between cadmium (Cd) species and Fe/Mn-modified carbon materials is unveiled by density functional theory (DFT) to inspire the clean and efficient disposal of Cd pollutants in municipal solid waste (MSW) flue gas. The interaction of Cd pollutants over the surface mainly includes adsorption and catalysis. Regarding adsorption, the Fe/Mn-doped carbon martial can effectively improve the surface chemical activity and immobilization ability for Cd species, following the order of CdO > CdCl2 > Cd0. As for catalysis, the Fe/Mn doping promotes the accumulation of easy-to-trap CdO by elevating the CdO generation and suppressing the CdO conversion, and the conversion of difficult-to-trap Cd0 to the relatively easy-to-trap CdCl2 is also promoted. Herein, Mn doping exhibits better performance in both adsorption and catalysis than that of Fe. Consequently, the doping of Mn effectively synergizes the adsorption and catalysis on the surface, significantly improving the removal efficiency of Cd contaminants.

Automated summary

The interaction mechanism between Fe/Mn-modified carbon materials and Cd species was unveiled, and it was found that Mn doping exhibited better performance in both adsorption and catalysis, significantly improving the removal efficiency of Cd contaminants.