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• W4281389512 endingPage "137156" @default.
• W4281389512 startingPage "137156" @default.
• W4281389512 abstract "• CO 2 effect on As 2 O 3 adsorption was investigated by experiment and density functional theory. • CO 2 can be easier to absorb on carbonaceous surface compared to As 2 O 3 . • The defects of carbonaceous surface can greatly improve the adsorption capacity for arsenic. • CO 2 can decrease the adsorption capacity of carbonaceous surface for As 2 O 3 . The adsorption characteristics of the As 2 O 3 over carbonaceous surface in the presence of CO 2 were systematically studied by experiment and density functional theory (DFT). The experimental results show that CO 2 has a negative effect on the adsorption of arsenic by activated carbon. In addition, quantum chemistry calculations were employed to study the mechanism for CO 2 influence on arsenic adsorption. Calculation results show that carbonaceous surface tends to react with CO 2 compared to As 2 O 3 in the flue gas. Compared to the As 2 O 3 adsorption over the complete carbonaceous surface, there is a noticeable decrease for the adsorption energy over the defective carbonaceous surface. Besides, with the pre-assembled CO 2 adsorption over the carbonaceous surface, the As 2 O 3 adsorption energy decreases, indicating CO 2 has the negative effect on As 2 O 3 adsorption. By means of Hirshfeld atomic charges analysis, CO 2 adsorbed on carbonaceous surface would weaken the activity of adsorption sites and inhibit the As 2 O 3 adsorption. The experiment and theoretical study figured out the influences mechanism of CO 2 on the As 2 O 3 adsorption and provide a theoretical foundation for gaseous arsenic removal using carbonaceous surface." @default.
• W4281389512 created "2022-05-25" @default.
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• W4281389512 date "2022-10-01" @default.
• W4281389512 modified "2023-10-16" @default.
• W4281389512 title "Effect of CO2 on the As2O3 adsorption over carbonaceous surface: Experiment and quantum chemistry study" @default.
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• W4281389512 doi "https://doi.org/10.1016/j.cej.2022.137156" @default.
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