The adsorption mechanism of arsenic in flue gas over the P-doped carbonaceous adsorbent: Experimental and theoretical study.

The utilization of carbon-based sorbent has gained extensive attention for arsenic removal from flue gas due to their high specific surface area, sufficient active sites and abundant sources. This study proposes that the addition of phosphorous could be used as an effective promoter for the activation and modification of carbonaceous sorbent to enhance their arsenic fixation capacity. Both experimental and density functional theory (DFT) methods were employed to systematically investigate the adsorption characteristics of arsenic over different carbon based sorbents. The results reveal that the modification of HPO generated C-O-P, C-P-O, and C-P-O functional groups on the surface of activated carbon, and the adsorption ability of HPO-modified activated carbon for gaseous arsenic was significantly improved compared with the untreated activated carbon. DFT calculations indicate that unsaturated C atoms on carbonaceous surface served as active sites during arsenic adsorption, the electronegativity of which could be enhanced by phosphorous functional group, thereby facilitating the adsorption of gaseous arsenic species. Additionally, the positive effect of the phosphorous functional group on arsenic adsorption is more pronounced on zigzag carbonaceous surface than on armchair carbonaceous surface. This work provides a theoretical basis of the development of high-performance biochar preparation for arsenic adsorption by explaining the promoting effect of phosphorous functional group on gaseous arsenic adsorption on carbonaceous surface.