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The problem of As pollution emission from sludge during combustion has received widespread attention. The impact of flue gas components on the interaction with CaO and As during sludge combustion was analyzed using a series of experimental characterization methods. The strength of the activity of As2O3 on the CaO(001) surface as well as on the CO2/SO2/H2O+CaO(001) surface with different O adsorption sites was revealed by combining with Density Functional Theory (DFT). According to the results, CO2 in the flue gas reacted with CaO in a reversible carbonation reaction, which optimized the pore structure of the solid phase products and promoted the capture of As by CaO. SO2 in the flue gas reacted with CaO in a sulfation reaction reaction to block the pores, which was not conducive to the capture of As by CaO. The presence of moisture led to poor pore structure collapse of the solid phase products as well as the formation of gehlenite, which reduced the enrichment of As by CaO. DFT calculations showed that the adsorption of As2O3 molecules on the CO2+CaO(001) surface was affected by the position of the O active site, and the adsorption energy at the OC1 top site was higher than that on the clean surface, which was favorable for the stable adsorption of As2O3 molecules. The existence of SO2 decreased As2O3 molecules' adsorption energy on the CaO(001) surface, which was unfavorable for the adsorption of As2O3 molecules. There were two main effects of H2O molecules on the adsorption of As2O3 on the CaO(001) surface. One was the H2O molecules weakened the interaction between the As atoms and Osurf atoms, which was unfavorable to the adsorption of As2O3 molecules; the other was the existence of stronger adsorption of O atoms in H2O molecules on As atoms in As2O3 molecules, which made As2O3 molecules adsorbed at the top of OH0 adsorbed with adsorption energies much larger than that of clean surface, and the adsorption was more stable. [ABSTRACT FROM AUTHOR]