网络首发时间:2022-04-28 18:00:07 网络首发地址:. 第 50 卷eakened with the SO2 concentration of 2000 ppm. The As2O3 adsorption on W-Cu/γ-Al2O3 surface with adsorbed gas constituents was calculated by DFT simulation to reveal the effect mechanism. The promoting effect of O2 on arsenic adsorption is attributed to the formation of adsorbed oxygen. The pre-adsorbed O atom significantly enhances the adsorption activities of adjacent atoms, and the pre-adsorbed O2 molecule provides the active sites for As2O3 adsorption. When SO2 is introduced, the SO42− and HSO4− are formed, which change the potential field of substrate surface, and further enhance the As2O3 adsorption. However, the competitive adsorption between SO2 with As2O3 is strengthened with increasing SO2 concentration, and it is the reason for the decreasing trend of As2O3 adsorption with high concentrations of SO2. Key words: O2;SO2;As2O3;W-Cu/γ-Al2O3;adsorption;surface;DFT